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Cd(GaAu3)2

Alexandria ALEX

Alex-ID: agm005643478 · Space group: C2/c (#15)

Basic Information

Formula
Cd(GaAu3)2
Alex-ID
agm005643478
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
336.88
ų
Cell a
4.3583
Å
Cell b
9.6830
Å
Cell c
9.6830
Å
α angle
57.03
°
β angle
80.61
°
γ angle
80.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(GaAu3)2
Cd
2.00 · 11.1%
Ga
4.00 · 22.2%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.1194
eV/atom
Corrected total energy
-55.4418
eV
Raw total energy
-55.4418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
5.8220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1768_spg15

Decomposition

GaAu CdAu3 GaAu2

Computed at

2023-07-07 05:23:54.169000

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: agm005643478).

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 agm005643478
data_agm005643478
_cell_length_a     4.35830
_cell_length_b     9.68299
_cell_length_c     9.68299
_cell_angle_alpha  57.03441
_cell_angle_beta   80.61113
_cell_angle_gamma  80.61112
_cell_volume       336.88350
_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
  Cd1 Cd 0.25000 0.12396 0.87604 1.00000
  Cd2 Cd 0.75000 0.87604 0.12396 1.00000
  Ga1 Ga 0.38261 0.49174 0.81533 1.00000
  Ga2 Ga 0.11739 0.18467 0.50826 1.00000
  Ga3 Ga 0.61739 0.50826 0.18467 1.00000
  Ga4 Ga 0.88261 0.81533 0.49174 1.00000
  Au1 Au 0.45399 0.67337 0.45197 1.00000
  Au2 Au 0.04601 0.54803 0.32663 1.00000
  Au3 Au 0.54601 0.32663 0.54803 1.00000
  Au4 Au 0.95399 0.45197 0.67337 1.00000
  Au5 Au 0.65791 0.14558 0.36294 1.00000
  Au6 Au 0.84209 0.63706 0.85442 1.00000
  Au7 Au 0.34209 0.85442 0.63706 1.00000
  Au8 Au 0.15791 0.36294 0.14558 1.00000
  Au9 Au 0.28736 0.77061 0.98074 1.00000
  Au10 Au 0.21264 0.01926 0.22939 1.00000
  Au11 Au 0.71264 0.22939 0.01926 1.00000
  Au12 Au 0.78736 0.98074 0.77061 1.00000
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