Sep 4

Mn4Al4C tau-carbide built from L1₀ prototype (P4/mmm) — prototype-substitution toy

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Overview

77

Structure

Formula: Mn₄Al₄C
Space group: P4/mmm (123)
Crystal system: Tetragonal
Atoms per cell: 9

Structure

Formula: Mn₄Al₄C
Space group: P4/mmm (123)
Crystal system: Tetragonal
Atoms per cell: 9

Lattice a, b, c

3.920 Å, 3.920 Å, 7.160 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

110.02 Å³

Density

5.13 g/cm³

Attribution

Connections

4

Derived assets

Mn4Al4C phase diagram 1
.html
Phase diagram of Mn4Al4C with Orb v3 conservative inf MPA; eabovehull: 0.248158 eV/atom; predicted_stable: False

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Built by prototype substitution (toy, projects/prototype-substitution): L1₀ MnAl fct sublattice (a=3.92, c=3.58 lit.) doubled along c with one C in the Al-plane 1d octahedral void (4 Al in-plane + 2 Mn axial, Vero 2023 model). Validation: parses, Mn4Al4C 9 sites ordered, SG P4/mmm @symprec 0.01, min pair dist 1.79 A (C–Mn axial), 12.2 A3/atom, 5.13 g/cm3. Note: same composition as GGen's I4/mmm Mn4Al4C candidate (file 09b14afd) but a different structural branch — that one has C in an all-Mn octahedron.

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Stats

Size: 1.11 KB
Type: .cif file
Downloads: 0

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Connections

4

Derived assets

Mn4Al4C phase diagram 1
.html
Phase diagram of Mn4Al4C with Orb v3 conservative inf MPA; eabovehull: 0.248158 eV/atom; predicted_stable: False