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Cr2AsAu

Alexandria ALEX

Alex-ID: agm002819366 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Cr2AsAu
Alex-ID
agm002819366
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
142.01
ų
Cell a
7.0157
Å
Cell b
7.0157
Å
Cell c
5.7388
Å
α angle
52.32
°
β angle
52.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2AsAu
Cr
4.00 · 50.0%
As
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5007
eV/atom
Formation energy
0.3867
eV/atom
Corrected total energy
-51.2539
eV
Raw total energy
-51.2539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5731
Total magnetisation
13.7312
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cr5As4 Cr Au

Computed at

2017-01-15 06:50:55

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: agm002819366).

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 agm002819366
data_agm002819366
_cell_length_a     7.01575
_cell_length_b     7.01575
_cell_length_c     5.73882
_cell_angle_alpha  52.31978
_cell_angle_beta   52.31978
_cell_angle_gamma  90.00000
_cell_volume       142.00542
_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 0.59598 0.12500 0.25000 1.00000
  Cr2 Cr 0.15402 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.40402 0.75000 1.00000
  Cr4 Cr 0.87500 0.84598 0.75000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
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