Sep 11

Fe3W (I4/mmm) - DFT relaxed 1

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Overview

Created by route

DFT structure relaxation

88

Structure

Formula: Fe₃W
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 4

Structure

Formula: Fe₃W
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 4

Lattice a, b, c

3.526 Å, 3.526 Å, 4.853 Å

Angles α, β, γ

111.30°, 111.30°, 90.00°

Volume

51.77 Å³

Density

11.27 g/cm³

Attribution

Connections

1

Inputs

Fe3W (I4/mmm) - DFT relaxed
.cif
Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -12293.4112 eV; energy change = -0.6045 eV

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Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -12293.4106 eV; energy change = 0.0000 eV; not fully force/stress converged

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8

Stats

Size: 881 B
Type: .cif file
Downloads: 0

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47

Created by route

DFT structure relaxation

Connections

1

Inputs

Fe3W (I4/mmm) - DFT relaxed
.cif
Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -12293.4112 eV; energy change = -0.6045 eV

ActionsTools that work with this file