Sep 24

Fe22B6W (mp-1224794, MP geometry)

Data Docs Logs

Overview

88

Structure

Formula: Fe₂₂B₆W
Space group: F-43m (216)
Crystal system: Cubic
Atoms per cell: 29

Structure

Formula: Fe₂₂B₆W
Space group: F-43m (216)
Crystal system: Cubic
Atoms per cell: 29

Lattice a, b, c

7.503 Å, 7.503 Å, 7.503 Å

Angles α, β, γ

60.00°, 60.00°, 60.00°

Volume

298.71 Å³

Density

8.21 g/cm³

Attribution

Sourcenext-gen.materialsproject.org/materials/mp-1224794

Connections

3

Derived assets

Linked from

Fe22B6W (mp-1224794) is in the wrong magnetic state in Materials Project
MP's GGA run for Fe22B6W is nearly non-magnetic. Spin-polarized DFT on MP's own geometry puts the ferromagnetic state 211 meV/atom lower, more than the 148 meV/atom that keeps it off the hull.

ActionsTools that work with this file

Available for this file

Materials Project structure for mp-1224794 (Fe22B6W, F-43m, 29-atom primitive cell), unmodified from MP's GGA relaxation. Used for the FM vs non-magnetic DFT spin-state comparison.

CC-BY-4.0 license

8

Stats

Size: 2.18 KB
Type: .cif file
Downloads: 0

46

Join to comment

Connections

3

Derived assets

Linked from

Fe22B6W (mp-1224794) is in the wrong magnetic state in Materials Project
MP's GGA run for Fe22B6W is nearly non-magnetic. Spin-polarized DFT on MP's own geometry puts the ferromagnetic state 211 meV/atom lower, more than the 148 meV/atom that keeps it off the hull.

ActionsTools that work with this file