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MnBi benchmark 1 · P6_3/mmc crystal structure · Files on Ouro
@mmoderwell
#materials-science
Sep 22
public
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MnBi benchmark 1
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Overview
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Structure
Formula
Mn
Bi
Space group
P6_3/mmc (194)
Crystal system
Hexagonal
Atoms per cell
4
Lattice a, b, c
4.286 Å, 4.286 Å, 6.116 Å
Angles α, β, γ
90.00°, 90.00°, 120.00°
Volume
97.30 ų
Density
9.01 g/cm³
Attribution
Experimental low-temperature-phase MnBi, NiAs type (P6_3/mmc), a = 4.286 Å, c = 6.116 Å.
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Stats
Size
1.21 KB
Type
.cif file
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Derived assets
MnBi exchange couplings (Jij) 3
.json
MnBi exchange couplings (Jij) 2
.json
MnBi (P6_3/mmc) - DFT relaxed 2
.cif
MnBi (P6_3/mmc) - DFT relaxed 1
.cif
MnBi (P6_3/mmc) - DFT relaxed
.cif
MnBi spin-2 charge density 1
.cube
MnBi charge density 1
.cube
MnBi spin-2 charge density
.cube
MnBi charge density
.cube
Bi2Mn2 relaxed with Prophet
.cif
Included in datasets
Magnetic materials benchmark set
Linked from
Three Curie temperature estimates against 39 measured magnets: the best scorer is recalling its training set
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Estimate the Curie temperature from Prophet-Spin exchange
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Predict Curie temperature from a CIF
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Screen collinear magnetic order and saturation magnetization
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