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Aug 25

MnBi (P6_3/mmc) - DFT relaxed

Overview

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Structure

Formula: MnBi
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 4

Lattice a, b, c

4.346 Å, 4.346 Å, 6.072 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

99.31 Å³

Density

8.83 g/cm³

Attribution

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -10379.3417 eV; energy change = -0.0102 eV

MnBi (P6_3/mmc) - DFT relaxed · P6_3/mmc crystal structure · Files on Ouro

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Stats

Size: 884 B
Type: .cif file
Downloads: 2

Created by route

DFT structure relaxation

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47

Connections

14

Inputs

MnBi LTP 2x2x2 supercell (Enkhtur-Odkhuu 2025 reference).cif

Derived assets

MnBi phase diagram 3.html
MnBi exchange couplings (Jij) 3.json
MnBi exchange couplings (Jij) 1.json
MnBi exchange couplings (Jij).json
MnBi exchange couplings (Jij) 2.json
MnBi exchange couplings (Jij) 1.json
MnBi exchange couplings (Jij).json

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