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Cd2(GaAg2)3

Alexandria ALEX

Alex-ID: agm005589396 · Space group: R-3m (#166)

Basic Information

Formula
Cd2(GaAg2)3
Alex-ID
agm005589396
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
202.04
ų
Cell a
3.0180
Å
Cell b
3.0180
Å
Cell c
25.6726
Å
α angle
86.63
°
β angle
86.63
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2(GaAg2)3
Cd
2.00 · 18.2%
Ga
3.00 · 27.3%
Ag
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
0.0071
eV/atom
Corrected total energy
-27.9650
eV
Raw total energy
-27.9650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_170_spg166

Decomposition

CdAg3 Ga4Ag3 CdAg

Computed at

2023-06-12 10:53:00.329187

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: agm005589396).

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 agm005589396
data_agm005589396
_cell_length_a     3.01799
_cell_length_b     3.01799
_cell_length_c     25.67261
_cell_angle_alpha  86.63028
_cell_angle_beta   86.63028
_cell_angle_gamma  60.00000
_cell_volume       202.03872
_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 0.54690 0.54690 0.35929 1.00000
  Cd2 Cd 0.45310 0.45310 0.64071 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.72526 0.72526 0.82422 1.00000
  Ga3 Ga 0.27474 0.27474 0.17578 1.00000
  Ag1 Ag 0.91222 0.91222 0.26333 1.00000
  Ag2 Ag 0.08778 0.08778 0.73667 1.00000
  Ag3 Ag 0.81810 0.81810 0.54570 1.00000
  Ag4 Ag 0.18190 0.18190 0.45430 1.00000
  Ag5 Ag 0.63736 0.63736 0.08793 1.00000
  Ag6 Ag 0.36264 0.36264 0.91207 1.00000
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