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Cd12GaAg7

Alexandria ALEX

Alex-ID: agm005802297 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cd12GaAg7
Alex-ID
agm005802297
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
406.16
ų
Cell a
7.6764
Å
Cell b
7.6764
Å
Cell c
7.6764
Å
α angle
103.66
°
β angle
103.66
°
γ angle
103.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd12GaAg7
Cd
12.00 · 60.0%
Ga
1.00 · 5.0%
Ag
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.0006
eV/atom
Corrected total energy
-34.0821
eV
Raw total energy
-34.0821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_24_spg148

Decomposition

Cd2Ag Cd8Ag5 Ga4Ag3

Computed at

2023-07-15 18:34:43.099317

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: agm005802297).

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 agm005802297
data_agm005802297
_cell_length_a     7.67642
_cell_length_b     7.67642
_cell_length_c     7.67642
_cell_angle_alpha  103.66498
_cell_angle_beta   103.66498
_cell_angle_gamma  103.66498
_cell_volume       406.15989
_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 0.73940 0.23636 0.46374 1.00000
  Cd2 Cd 0.53626 0.26060 0.76364 1.00000
  Cd3 Cd 0.92222 0.63572 0.70656 1.00000
  Cd4 Cd 0.29344 0.07778 0.36428 1.00000
  Cd5 Cd 0.76364 0.53626 0.26060 1.00000
  Cd6 Cd 0.36428 0.29344 0.07778 1.00000
  Cd7 Cd 0.63572 0.70656 0.92222 1.00000
  Cd8 Cd 0.23636 0.46374 0.73940 1.00000
  Cd9 Cd 0.70656 0.92222 0.63572 1.00000
  Cd10 Cd 0.07778 0.36428 0.29344 1.00000
  Cd11 Cd 0.46374 0.73940 0.23636 1.00000
  Cd12 Cd 0.26060 0.76364 0.53626 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.31058 0.87808 0.94363 1.00000
  Ag2 Ag 0.05637 0.68942 0.12192 1.00000
  Ag3 Ag 0.12192 0.05637 0.68942 1.00000
  Ag4 Ag 0.50000 0.50000 0.50000 1.00000
  Ag5 Ag 0.87808 0.94363 0.31058 1.00000
  Ag6 Ag 0.94363 0.31058 0.87808 1.00000
  Ag7 Ag 0.68942 0.12192 0.05637 1.00000
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