inAug 25

MnBi (P6_3/mmc) - DFT relaxed

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Overview

Version of · via DFT structure relaxation

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

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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 Å4.346 Å6.072 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 99.31 Å³
Density: 8.83 g/cm³

Attribution

Derived

9

Results

9

MnBi (P6_3/mmc): PBE phase diagram (237 meV/atom above hull)Phase diagram
Calculate energy above the convex hull
MnBi (P6_3/mmc): Orb phase diagram (238 meV/atom above hull)Phase diagram
Calculate energy above the convex hull
MnBi phase diagram 3.html
Calculate energy above the convex hull
MnBi exchange couplings (Jij) 3.json
Exchange couplings (Jij)
MnBi exchange couplings (Jij) 1.json
Exchange couplings (Jij)

Connections

6

Linked from

Actions

Structure

Formula: MnBi
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 4
Lattice a, b, c: 4.346 Å4.346 Å6.072 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 99.31 Å³
Density: 8.83 g/cm³

Properties

Curie temperature

Energy above hull

Formation energy

Saturation magnetization

Attribution

ARR license

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

DataData

DataData

Overview

Derived

Results

MnBi (P6_3/mmc) - DFT relaxed

Overview

Structure

Attribution

Derived

Results

Connections

Linked from

Actions

Structure

Properties

Curie temperature

Energy above hull

Formation energy

Saturation magnetization

Attribution

Stats

Properties

Curie temperature

Energy above hull

Formation energy

Saturation magnetization

Connections

Linked from

Actions

Data

Data