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Cr(CdAu)2

Alexandria ALEX

Alex-ID: agm002972136 · Space group: P4/mbm (#127)

Basic Information

Formula
Cr(CdAu)2
Alex-ID
agm002972136
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
191.36
ų
Cell a
8.0252
Å
Cell b
8.0252
Å
Cell c
2.9713
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(CdAu)2
Cr
2.00 · 20.0%
Au
4.00 · 40.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.6677
eV/atom
Formation energy
0.5254
eV/atom
Corrected total energy
-30.7966
eV
Raw total energy
-30.7966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
9.7114
Total magnetisation
0.1191
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

CdAu Cr

Computed at

2016-11-30 14:19:22

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: agm002972136).

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 agm002972136
data_agm002972136
_cell_length_a     8.02524
_cell_length_b     8.02524
_cell_length_c     2.97128
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.36422
_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 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.16945 0.66945 0.50000 1.00000
  Au2 Au 0.66945 0.83055 0.50000 1.00000
  Au3 Au 0.83055 0.33055 0.50000 1.00000
  Au4 Au 0.33055 0.16945 0.50000 1.00000
  Cd1 Cd 0.36924 0.86924 0.00000 1.00000
  Cd2 Cd 0.86924 0.63076 0.00000 1.00000
  Cd3 Cd 0.63076 0.13076 0.00000 1.00000
  Cd4 Cd 0.13076 0.36924 0.00000 1.00000
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