Aug 14

TCTP-TCSP Mo6B4Fe4 — full Fe substitution - relaxed

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Overview

Created by route

Relax a crystal structure

1111

Structure

Formula: Fe₂B₂Mo₃
Space group: P2/m (10)
Crystal system: Monoclinic
Atoms per cell: 14

Structure

Formula: Fe₂B₂Mo₃
Space group: P2/m (10)
Crystal system: Monoclinic
Atoms per cell: 14

Lattice a, b, c

5.874 Å, 9.982 Å, 3.106 Å

Angles α, β, γ

89.99°, 90.01°, 117.51°

Volume

161.53 Å³

Density

8.66 g/cm³

Attribution

Connections

5

Inputs

TCTP-TCSP Mo6B4Fe4 — full Fe substitution
.cif
Full Fe substitution: all 4 Mn replaced by Fe in Mo6B4Mn4 (P2/m). Built from the relaxed structure. Pre-relaxation.

Derived assets

Linked from

Two Mn-Mo-B borides from the TCTP-TCSP scaffold: Mn₃(BMo₂)₂ (Tc = 181 K) and Mo₆B₄Mn₄ (Tc = 83 K)
Full analysis of two Mn-Mo-B boride candidates from Will's TCTP-TCSP scaffold: Mn₃(BMo₂)₂ (Cmmm, Tc=181K, higher Tc) and Mo₆B₄Mn₄ (P2/m, Tc=83K, higher Ms). Phonon stability, CHGNet moments, TB2J exchange couplings, and side-by-side comparison.

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Recent runs

Estimate magnetic moments and Ms from a CIFsuccess

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -128.2814 eV; energy change = -0.0289 eV; symmetry: P2/m → P2/m

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Size: 1.17 KB
Type: .cif file
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Created by route

Relax a crystal structure

Connections

5

Inputs

TCTP-TCSP Mo6B4Fe4 — full Fe substitution
.cif
Full Fe substitution: all 4 Mn replaced by Fe in Mo6B4Mn4 (P2/m). Built from the relaxed structure. Pre-relaxation.

Derived assets

Linked from

Two Mn-Mo-B borides from the TCTP-TCSP scaffold: Mn₃(BMo₂)₂ (Tc = 181 K) and Mo₆B₄Mn₄ (Tc = 83 K)
Full analysis of two Mn-Mo-B boride candidates from Will's TCTP-TCSP scaffold: Mn₃(BMo₂)₂ (Cmmm, Tc=181K, higher Tc) and Mo₆B₄Mn₄ (P2/m, Tc=83K, higher Ms). Phonon stability, CHGNet moments, TB2J exchange couplings, and side-by-side comparison.

ActionsTools that work with this file

Available for this file

Recent runs

Estimate magnetic moments and Ms from a CIFsuccess

DataData

DataData

Overview

TCTP-TCSP Mo6B4Fe4 — full Fe substitution - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Linked from

Available for this file

Recent runs

Stats

Connections

Inputs

Derived assets

Linked from

Available for this file

Recent runs

Data

Data