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Cr2Au

Alexandria ALEX

Alex-ID: agm005454671 · Space group: Cm (#8)

Basic Information

Formula
Cr2Au
Alex-ID
agm005454671
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
95.25
ų
Cell a
5.1449
Å
Cell b
5.1449
Å
Cell c
6.7276
Å
α angle
71.56
°
β angle
71.56
°
γ angle
34.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Au
Cr
4.00 · 66.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3962
eV/atom
Formation energy
0.3962
eV/atom
Corrected total energy
-42.6711
eV
Raw total energy
-42.6711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
6.9472
Total magnetisation
7.2770
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Au Cr

Computed at

2023-03-20 15:33:09.534193

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: agm005454671).

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 agm005454671
data_agm005454671
_cell_length_a     5.14485
_cell_length_b     5.14485
_cell_length_c     6.72759
_cell_angle_alpha  71.55646
_cell_angle_beta   71.55646
_cell_angle_gamma  34.53307
_cell_volume       95.24703
_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 0.59720 0.59720 0.29020 1.00000
  Cr2 Cr 0.95199 0.95199 0.60133 1.00000
  Cr3 Cr 0.65023 0.65023 0.67620 1.00000
  Cr4 Cr 0.31111 0.31111 0.90131 1.00000
  Au1 Au 0.01302 0.01302 0.01117 1.00000
  Au2 Au 0.30978 0.30978 0.35312 1.00000
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