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Cr5Au4

Alexandria ALEX

Alex-ID: agm005502341 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr5Au4
Alex-ID
agm005502341
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.34
ų
Cell a
6.1363
Å
Cell b
6.1363
Å
Cell c
6.1363
Å
α angle
95.83
°
β angle
95.83
°
γ angle
142.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5Au4
Cr
5.00 · 55.6%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2900
eV/atom
Formation energy
0.2900
eV/atom
Corrected total energy
-58.6160
eV
Raw total energy
-58.6160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
9.3227
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Au Cr

Computed at

2023-03-19 12:46:05.499790

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: agm005502341).

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 agm005502341
data_agm005502341
_cell_length_a     6.13625
_cell_length_b     6.13625
_cell_length_c     6.13625
_cell_angle_alpha  95.83303
_cell_angle_beta   95.83303
_cell_angle_gamma  142.81996
_cell_volume       132.34450
_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
  Cr2 Cr 0.35900 0.35900 0.71800 1.00000
  Cr3 Cr 0.35900 0.64100 0.00000 1.00000
  Cr4 Cr 0.64100 0.35900 0.00000 1.00000
  Cr5 Cr 0.64100 0.64100 0.28200 1.00000
  Au1 Au 0.00000 0.32090 0.32090 1.00000
  Au2 Au 0.00000 0.67910 0.67910 1.00000
  Au3 Au 0.32090 0.00000 0.32090 1.00000
  Au4 Au 0.67910 0.00000 0.67910 1.00000
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