inJul 25

Fe5BiB (P4/mmm) - relaxed

Name: Fe5BiB (P4/mmm) - relaxed
Creator: mmoderwell
Published: 2025-07-25T17:45:14.239227+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

Data Docs Logs

Overview

Version of · via Relax a crystal structure

Fe5BiB (P4/mmm)

2424

Structure

Formula: Fe₅BiB
Space group: P4/mmm (123)
Crystal system: Tetragonal
Atoms per cell: 7
Lattice a, b, c: 4.010 Å4.010 Å5.583 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 89.80 Å³
Density: 9.23 g/cm³

Attribution

Derived

2

Results

2

Fe5BiB (P4/mmm) - relaxed - phonon dispersionImage
Calculate phonon dispersion and band structure
Fe5BiB phase diagram.html
Calculate energy above the convex hull

Actions

Structure

Formula: Fe₅BiB
Space group: P4/mmm (123)
Crystal system: Tetragonal
Atoms per cell: 7
Lattice a, b, c: 4.010 Å4.010 Å5.583 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 89.80 Å³
Density: 9.23 g/cm³

Attribution

ARR license

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -49.7946 eV; energy change = -0.0079 eV; symmetry: P4/mmm → P4/mmm

24

Stats

Size: 1.02 KB
Type: .cif file
Downloads: 1

50

Join to comment

DataData

DataData

Overview

Derived

Results

Fe5BiB (P4/mmm) - relaxed

Overview

Structure

Attribution

Derived

Results

Actions

Structure

Attribution

Stats

Actions

Data

Data