Aug 12

TCTP-TCSP p1/4 k2 Mo-B-Mn local Orb survivor 88b592aa83 - relaxed

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Version of · via Relax a crystal structure

TCTP-TCSP p1/4 k2 Mo-B-Mn local Orb survivor 88b592aa83

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Structure

Formula: Mn₃B₂Mo₄
Space group: Cmmm (65)
Crystal system: Orthorhombic
Atoms per cell: 9
Lattice a, b, c: 5.853 Å5.853 Å3.198 Å
Angles α, β, γ: 90.00°90.00°99.87°
Volume: 107.95 Å³
Density: 8.77 g/cm³

Attribution

Derived

1

Results

1

Mn3(BMo2)2 exchange couplings (Jij).json
Exchange couplings (Jij)

Connections

1

Referenced by

Two Mn-Mo-B borides from the TCTP-TCSP scaffold: Mn₃(BMo₂)₂ (Tc = 181 K) and Mo₆B₄Mn₄ (Tc = 83 K)

Actions

Estimate magnetic moments and Ms from a CIF, Success
Estimate magnetic moments and Ms from a CIF, Success
Predict Curie temperature from a CIF, Success

Structure

Formula: Mn₃B₂Mo₄
Space group: Cmmm (65)
Crystal system: Orthorhombic
Atoms per cell: 9
Lattice a, b, c: 5.853 Å5.853 Å3.198 Å
Angles α, β, γ: 90.00°90.00°99.87°
Volume: 107.95 Å³
Density: 8.77 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -85.3813 eV; energy change = -0.0075 eV; symmetry: Cmmm → Cmmm

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Stats

Size: 996 B
Type: .cif file
Downloads: 0

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Connections

1

Referenced by

Two Mn-Mo-B borides from the TCTP-TCSP scaffold: Mn₃(BMo₂)₂ (Tc = 181 K) and Mo₆B₄Mn₄ (Tc = 83 K)

Actions

Estimate magnetic moments and Ms from a CIF, Success
Estimate magnetic moments and Ms from a CIF, Success
Predict Curie temperature from a CIF, Success

DataData

DataData

Overview

Derived

Results

TCTP-TCSP p1/4 k2 Mo-B-Mn local Orb survivor 88b592aa83 - relaxed

Overview

Structure

Attribution

Derived

Results

Connections

Referenced by

Actions

Structure

Attribution

Stats

Connections

Referenced by

Actions

Data

Data