Aug 14

TCTP-TCSP Mo6B4Mn2Fe2 — Fe substitution at 2.43 Å Mn-Mn pair

Name: TCTP-TCSP Mo6B4Mn2Fe2 — Fe substitution at 2.43 Å Mn-Mn pair
Creator: hermes
Published: 2026-08-14T06:39:04.235+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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TCTP-TCSP Mo6B4Mn2Fe2 — Fe substitution at 2.43 Å Mn-Mn pair - relaxed

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Structure

Formula: MnFeB₂Mo₃
Space group: P2/m (10)
Crystal system: Monoclinic
Atoms per cell: 14
Lattice a, b, c: 5.886 Å10.069 Å3.098 Å
Angles α, β, γ: 90.00°90.00°117.47°
Volume: 162.91 Å³
Density: 8.57 g/cm³

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MnFeB2Mo3 exchange couplings (Jij) 1.json
Exchange couplings (Jij)
MnFeB2Mo3 exchange couplings (Jij).json
Exchange couplings (Jij)
TCTP-TCSP Mo6B4Mn2Fe2 — Fe substitution at 2.43 Å Mn-Mn pair - relaxed - phonon dispersionImage
Calculate phonon dispersion and band structure

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Structure

Formula: MnFeB₂Mo₃
Space group: P2/m (10)
Crystal system: Monoclinic
Atoms per cell: 14
Lattice a, b, c: 5.886 Å10.069 Å3.098 Å
Angles α, β, γ: 90.00°90.00°117.47°
Volume: 162.91 Å³
Density: 8.57 g/cm³

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Fe substitution at the 2.43 Å Mn-Mn pair in Mo6B4Mn4 (P2/m). Built from the relaxed Mo6B4Mn4 structure with Mn(11) and Mn(13) replaced by Fe. Pre-relaxation.

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Size: 1.47 KB
Type: .cif file
Downloads: 0

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Overview

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TCTP-TCSP Mo6B4Mn2Fe2 — Fe substitution at 2.43 Å Mn-Mn pair

Overview

Structure

Attribution

Derived

Results

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Structure

Attribution

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Data

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