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Ca2Cd(GaAg4)3

Alexandria ALEX

Alex-ID: agm004498751 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Cd(GaAg4)3
Alex-ID
agm004498751
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
371.23
ų
Cell a
7.2155
Å
Cell b
7.2155
Å
Cell c
7.2155
Å
α angle
84.76
°
β angle
84.76
°
γ angle
84.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cd(GaAg4)3
Ca
2.00 · 11.1%
Cd
1.00 · 5.6%
Ga
3.00 · 16.7%
Ag
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
-0.0129
eV/atom
Corrected total energy
-48.4634
eV
Raw total energy
-48.4634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_103_spg166

Decomposition

Ca2Ag7 Ca4Ga7Ag5 CdAg3 Ag

Computed at

2022-06-19 01:54:50.104548

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: agm004498751).

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 agm004498751
data_agm004498751
_cell_length_a     7.21552
_cell_length_b     7.21552
_cell_length_c     7.21552
_cell_angle_alpha  84.76064
_cell_angle_beta   84.76064
_cell_angle_gamma  84.76064
_cell_volume       371.22707
_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
  Ca1 Ca 0.71880 0.71880 0.71880 1.00000
  Ca2 Ca 0.28120 0.28120 0.28120 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.41016 0.41016 0.86949 1.00000
  Ag2 Ag 0.80611 0.80611 0.30547 1.00000
  Ag3 Ag 0.30547 0.80611 0.80611 1.00000
  Ag4 Ag 0.86949 0.41016 0.41016 1.00000
  Ag5 Ag 0.80611 0.30547 0.80611 1.00000
  Ag6 Ag 0.41016 0.86949 0.41016 1.00000
  Ag7 Ag 0.58984 0.58984 0.13051 1.00000
  Ag8 Ag 0.19389 0.19389 0.69453 1.00000
  Ag9 Ag 0.69453 0.19389 0.19389 1.00000
  Ag10 Ag 0.13051 0.58984 0.58984 1.00000
  Ag11 Ag 0.19389 0.69453 0.19389 1.00000
  Ag12 Ag 0.58984 0.13051 0.58984 1.00000
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