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CdGaAg

Alexandria ALEX

Alex-ID: agm005604685 · Space group: C2/m (#12)

Basic Information

Formula
CdGaAg
Alex-ID
agm005604685
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.19
ų
Cell a
5.0697
Å
Cell b
4.2283
Å
Cell c
7.7661
Å
α angle
73.92
°
β angle
52.98
°
γ angle
65.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdGaAg
Cd
2.00 · 33.3%
Ga
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
0.0526
eV/atom
Corrected total energy
-13.2928
eV
Raw total energy
-13.2928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
1.5562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8720_spg12

Decomposition

Cd2Ag Ga4Ag3 Ga

Computed at

2023-06-17 08:56:40.469753

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: agm005604685).

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 agm005604685
data_agm005604685
_cell_length_a     5.06973
_cell_length_b     4.22834
_cell_length_c     7.76614
_cell_angle_alpha  73.91749
_cell_angle_beta   52.97663
_cell_angle_gamma  65.86403
_cell_volume       121.18692
_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 0.13321 0.13907 0.59035 1.00000
  Cd2 Cd 0.86679 0.86093 0.40965 1.00000
  Ga1 Ga 0.66591 0.73506 0.86398 1.00000
  Ga2 Ga 0.33409 0.26494 0.13602 1.00000
  Ag1 Ag 0.64399 0.56030 0.23704 1.00000
  Ag2 Ag 0.35601 0.43970 0.76296 1.00000
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