Navigation

HEAS Data Platform · Materials Science Database

CrAu4

Alexandria ALEX

Alex-ID: agm002145290 · Space group: I4/m (#87)

Basic Information

Formula
CrAu4
Alex-ID
agm002145290
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
87.46
ų
Cell a
4.0839
Å
Cell b
5.0573
Å
Cell c
5.0561
Å
α angle
80.66
°
β angle
66.26
°
γ angle
66.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrAu4
Cr
1.00 · 20.0%
Au
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-22.6078
eV
Raw total energy
-22.6078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
2.3632
Total magnetisation
3.7044
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

Au Cr

Computed at

2018-05-23 10:38:13

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002145290).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002145290
data_agm002145290
_cell_length_a     4.08386
_cell_length_b     5.05733
_cell_length_c     5.05613
_cell_angle_alpha  80.66347
_cell_angle_beta   66.25946
_cell_angle_gamma  66.19838
_cell_volume       87.45962
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.60216 0.19449 0.60181 1.00000
  Au2 Au 0.39784 0.80551 0.39819 1.00000
  Au3 Au 0.79629 0.60178 0.80546 1.00000
  Au4 Au 0.20371 0.39822 0.19454 1.00000
Get direct link