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@mmoderwell
#materials-science
Sep 22
public
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bcc Fe benchmark
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Overview
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6
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Structure
Formula
Fe
Space group
Im-3m (229)
Crystal system
Cubic
Atoms per cell
2
Lattice a, b, c
2.866 Å, 2.866 Å, 2.866 Å
Angles α, β, γ
90.00°, 90.00°, 90.00°
Volume
23.55 ų
Density
7.87 g/cm³
Attribution
bcc Fe benchmark · Im-3m crystal structure · Files on Ouro
Experimental bcc Fe, a = 2.8665 Å, two-atom cell.
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Stats
Size
434 B
Type
.cif file
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0
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47
Connections
3
Derived assets
Fe exchange couplings (Jij)
.json
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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