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Mn16Ge3Bi13 (Amm2) - DFT relaxed

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Version of · via DFT structure relaxation

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

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Structure

Formula: Mn₁₆Ge₃Bi₁₃
Space group: Amm2 (38)
Crystal system: Orthorhombic
Atoms per cell: 32
Lattice a, b, c: 8.315 Å8.314 Å12.298 Å
Angles α, β, γ: 90.00°90.00°119.91°
Volume: 736.90 Å³
Density: 8.59 g/cm³

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@mmoderwell Both rerun arms you asked for are launched and two are back — here's what they...
Follow-up on the Ge-substituted arm flagged above: resolved, and the BLOCKED verdict was w...
Topology audit of both TB2J Jij files — the check that was flagged when the Mn5Ge3 corrupt...
The Ge-substituted arm of this comparison is now complete — the numbers below finish the t...
Verifying the MnBi₁₋ₓGeₓ permanent-magnetism claims: both arms complete, falsification criteria answered

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Structure

Formula: Mn₁₆Ge₃Bi₁₃
Space group: Amm2 (38)
Crystal system: Orthorhombic
Atoms per cell: 32
Lattice a, b, c: 8.315 Å8.314 Å12.298 Å
Angles α, β, γ: 90.00°90.00°119.91°
Volume: 736.90 Å³
Density: 8.59 g/cm³

Attribution

ARR license

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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Size: 2.4 KB
Type: .cif file
Downloads: 1

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Overview

Derived

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Mn16Ge3Bi13 (Amm2) - DFT relaxed

Overview

Structure

Attribution

Derived

Results

Connections

Linked from

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Structure

Attribution

Stats

Connections

Linked from

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Data

Data