inJul 21

NdTiFe11N (oxide benchmark) - relaxed

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Overview

Version of · via Relax a crystal structure

NdTiFe11N (oxide benchmark)

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Supporting

1

NdTiFe11N (oxide benchmark) - relaxed - 3x3x3 supercell.cif
Expand a crystal structure into a supercell

Structure

Formula: NdTiFe₁₁N
Space group: Imm2 (44)
Crystal system: Orthorhombic
Atoms per cell: 14
Lattice a, b, c: 4.879 Å6.545 Å6.545 Å
Angles α, β, γ: 97.61°111.89°68.11°
Volume: 179.96 Å³
Density: 7.57 g/cm³

Attribution

Derived

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Results

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NdTiFe11N (oxide benchmark) - relaxed - phonon dispersionImage
Calculate phonon dispersion and band structure

Connections

2

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

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Structure

Formula: NdTiFe₁₁N
Space group: Imm2 (44)
Crystal system: Orthorhombic
Atoms per cell: 14
Lattice a, b, c: 4.879 Å6.545 Å6.545 Å
Angles α, β, γ: 97.61°111.89°68.11°
Volume: 179.96 Å³
Density: 7.57 g/cm³

Properties

Curie temperature

639 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

1.66 TCHGNet
Estimate magnetic moments and Ms from a CIF

Attribution

ARR license

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

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

Properties

Curie temperature

639 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

1.66 TCHGNet
Estimate magnetic moments and Ms from a CIF

Join to comment

50

Connections

2

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

DataData

DataData

Overview

Supporting

Derived

Results

NdTiFe11N (oxide benchmark) - relaxed

Overview

Supporting

Structure

Attribution

Derived

Results

Connections

Referenced by

Linked from

Actions

Structure

Properties

Curie temperature

Saturation magnetization

Attribution

Stats

Properties

Curie temperature

Saturation magnetization

Connections

Referenced by

Linked from

Actions

Data

Data