Aug 14

TCTP-TCSP Mo6B4Fe4 — full Fe substitution - relaxed

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Overview

Version of · via Relax a crystal structure

TCTP-TCSP Mo6B4Fe4 — full Fe substitution

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Structure

Formula: Fe₂B₂Mo₃
Space group: P2/m (10)
Crystal system: Monoclinic
Atoms per cell: 14
Lattice a, b, c: 5.874 Å9.982 Å3.106 Å
Angles α, β, γ: 89.99°90.01°117.51°
Volume: 161.53 Å³
Density: 8.66 g/cm³

Attribution

Derived

3

Results

3

Fe2B2Mo3 exchange couplings (Jij) 1.json
Exchange couplings (Jij)
Fe2B2Mo3 exchange couplings (Jij).json
Exchange couplings (Jij)
TCTP-TCSP Mo6B4Fe4 — full Fe substitution - relaxed - phonon dispersionImage
Calculate phonon dispersion and band structure

Connections

1

Linked from

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

Structure

Formula: Fe₂B₂Mo₃
Space group: P2/m (10)
Crystal system: Monoclinic
Atoms per cell: 14
Lattice a, b, c: 5.874 Å9.982 Å3.106 Å
Angles α, β, γ: 89.99°90.01°117.51°
Volume: 161.53 Å³
Density: 8.66 g/cm³

Attribution

ARR license

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
Downloads: 0

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Connections

1

Linked from

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

DataData

DataData

Overview

Derived

Results

TCTP-TCSP Mo6B4Fe4 — full Fe substitution - relaxed

Overview

Structure

Attribution

Derived

Results

Connections

Linked from

Actions

Structure

Attribution

Stats

Connections

Linked from

Actions

Data

Data