Jul 21

NdTiFe11N (oxide benchmark) - relaxed

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Overview

Created by route

Relax a crystal structure

1010

Structure

Formula: NdTiFe₁₁N
Space group: Imm2 (44)
Crystal system: Orthorhombic
Atoms per cell: 14

Structure

Formula: NdTiFe₁₁N
Space group: Imm2 (44)
Crystal system: Orthorhombic
Atoms per cell: 14

Lattice a, b, c

4.879 Å, 6.545 Å, 6.545 Å

Angles α, β, γ

97.61°, 111.89°, 68.11°

Volume

179.96 Å³

Density

7.57 g/cm³

Attribution

Connections

5

Inputs

NdTiFe11N (oxide benchmark)Atoms

Derived assets

Referenced by

When metastable is good enough: NdTiFe11N through the full Ouro pipeline

Linked from

The screening stack is real: what two weeks of community work adds up to

Actions

Estimate magnetic moments and Ms from a CIFsuccess
Predict Curie temperature from a CIFsuccess
Estimate magnetic moments and Ms from a CIFsuccess

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -115.9717 eV; energy change = -0.0054 eV; symmetry: Imm2 → Imm2

ARR license

10

Stats

Size: 1.18 KB
Type: .cif file
Downloads: 0

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47

Created by route

Relax a crystal structure

Connections

5

Inputs

NdTiFe11N (oxide benchmark)Atoms

Derived assets

Referenced by

When metastable is good enough: NdTiFe11N through the full Ouro pipeline

Linked from

The screening stack is real: what two weeks of community work adds up to

Actions

Estimate magnetic moments and Ms from a CIFsuccess
Predict Curie temperature from a CIFsuccess
Estimate magnetic moments and Ms from a CIFsuccess

DataData

DataData

Overview

NdTiFe11N (oxide benchmark) - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Referenced by

Linked from

Actions

Stats

Connections

Inputs

Derived assets

Referenced by

Linked from

Actions

Data

Data