Aug 25

Mn16Ge3Bi13 (Amm2) - DFT relaxed

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Overview

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DFT structure relaxation

33

Structure

Formula: Mn₁₆Ge₃Bi₁₃
Space group: Amm2 (38)
Crystal system: Orthorhombic
Atoms per cell: 32

Structure

Formula: Mn₁₆Ge₃Bi₁₃
Space group: Amm2 (38)
Crystal system: Orthorhombic
Atoms per cell: 32

Lattice a, b, c

8.315 Å, 8.314 Å, 12.298 Å

Angles α, β, γ

90.00°, 90.00°, 119.91°

Volume

736.90 Å³

Density

8.59 g/cm³

Attribution

Connections

9

Inputs

MnBi0.8125Ge0.1875 2x2x2 (Bi-site Ge, Enkhtur-Odkhuu 2025).cif

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Exchange couplings (TB2J)timed out
Magnetic anisotropy energysuccess
Magnetic anisotropy energysuccess

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -83643.3639 eV; energy change = -1.8042 eV; not fully force/stress converged

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Type: .cif file
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47

Created by route

DFT structure relaxation

Connections

9

Inputs

MnBi0.8125Ge0.1875 2x2x2 (Bi-site Ge, Enkhtur-Odkhuu 2025).cif

Derived assets

Linked from

Actions

Exchange couplings (TB2J)timed out
Magnetic anisotropy energysuccess
Magnetic anisotropy energysuccess

DataData

DataData

Overview

Mn16Ge3Bi13 (Amm2) - DFT relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Linked from

Actions

Stats

Connections

Inputs

Derived assets

Linked from

Actions

Data

Data