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AFLOW in Duaer

In Duaer: Computed materials from AFLOW by formula or elements: band gap, formation enthalpy, space group, and Pearson symbol. One successful search uses 1 credit.

What you get

Duaer AFLOW searches the AFLOW database of high-throughput DFT calculations. A formula matches the reduced formula; elements find every compound containing them.

Pick Duaer Data → AFLOW in the node creator, or open the data market. Related: Alexandria, Materials Project.

When to use it

Screen candidate compounds by band gap or formation enthalpy.
Compare polymorphs of one formula.

When not to use it

Experimental structures. Use Crystal structures (COD).
Simulation runs and raw files. Use NOMAD.

Search on the canvas

Open the node creator and pick Duaer Data → AFLOW.
Fill Formula (such as TiO2) or Elements (such as Ti,O).
Limit defaults to 10, max 20. Execute.

A search uses 1 credit only when it returns rows. No rows, wrong input, or an upstream failure uses 0.

Call the API

GET https://api.duaer.com/v1/data/aflow?formula=TiO2
Authorization: Bearer <Duaer key>

The call skill below matches Copy skill in the Duaer data market, with parameters, examples, and result fields.

Call skill

Same text as Copy skill.

---
name: duaer-aflow
description: >-
  Duaer AFLOW. Computed materials from AFLOW by formula or elements: band gap, formation enthalpy, space group, and Pearson symbol.
  One successful search uses 1 Duaer credit.
---

# Duaer AFLOW

Duaer AFLOW searches the AFLOW database of high-throughput DFT calculations. A formula matches the reduced formula; elements find every compound containing them.

## When to use

- Screen candidate compounds by band gap or formation enthalpy.
- Compare polymorphs of one formula.

## When not to use

- Experimental structures. Use https://skills.duaer.com/cod.md.
- Simulation runs and raw files. Use https://skills.duaer.com/nomad.md.

## Call

`GET https://api.duaer.com/v1/data/aflow?formula=TiO2`

Header: `Authorization: Bearer <Duaer key>`

Use an account key or a model API key.

Get a Duaer key: https://skills.duaer.com/keys.md

## Parameters

Provide `formula` or `elements`.

- `formula` — Formula such as TiO2. Matches the reduced formula.
- `elements` — Optional. Materials that contain all of these, such as Ti,O.
- `limit` — Optional. Rows to return, from 1 to 20. Default 10.

## Examples

- `GET https://api.duaer.com/v1/data/aflow?formula=TiO2` — TiO2 polymorphs with band gaps.
- `GET https://api.duaer.com/v1/data/aflow?elements=Li,Fe&limit=5` — compounds containing lithium and iron.

## Result

The response is `{ "items": [...] }`. Each item has `source`, `title`, `url`, and `summary`, plus:

- `auid`, `aflowPath` — AFLOW ids.
- `formula`, `compound`, `elements` — reduced formula, cell formula, and elements.
- `spaceGroupNumber`, `pearsonSymbol` — relaxed symmetry.
- `bandGapEv`, `formationEnthalpyEvPerAtom` — electronic gap and stability.

AFLOW can take several seconds to answer.

Fields without a value are left out.

## Credits

A search that returns at least one row uses 1 credit.
An empty search, a search that finds nothing, or a failed search uses 0.
Wrong input returns 400 with a message and uses 0.
No remaining credits returns 402 and does not search.
A missing key returns 401.

## Related

- https://skills.duaer.com/alexandria.md — Duaer Alexandria
- https://skills.duaer.com/materials-project.md — Duaer Materials Project

Questions

How many credits does a AFLOW search use in Duaer?

One credit when Duaer returns rows. A search with no rows or an error uses 0.

Why is Duaer AFLOW slower than other sources?

The AFLOW service often takes several seconds. Duaer then keeps only rows whose reduced formula matches.

In this section

Get started

Alexandria in Duaer

In Duaer: Millions of DFT structures in the Alexandria PBE database by formula or elements: band gap, formation energy, and distance to the hull. One successful search uses 1 credit.

Get started

Materials Project in Duaer

In Duaer: Computed inorganic materials from the Materials Project by formula or by elements they contain, with material id, formula, elements, and site count. One successful search uses 1 credit.