Navigation

HEAS Data Platform · Materials Science Database

Ca2CdGaAg6

Alexandria ALEX

Alex-ID: agm004942018 · Space group: Fm-3m (#225)

Basic Information

Formula
Ca2CdGaAg6
Alex-ID
agm004942018
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
258.16
ų
Cell a
7.1472
Å
Cell b
7.1472
Å
Cell c
7.1472
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CdGaAg6
Ca
2.00 · 20.0%
Cd
1.00 · 10.0%
Ga
1.00 · 10.0%
Ag
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3331
eV/atom
Formation energy
0.0876
eV/atom
Corrected total energy
-24.1887
eV
Raw total energy
-24.1887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

Ca(CdAg2)2 Ca2Ag7 CaGaAg CdAg3

Computed at

2023-01-10 09:04:21.150773

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: agm004942018).

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 agm004942018
data_agm004942018
_cell_length_a     7.14720
_cell_length_b     7.14720
_cell_length_c     7.14721
_cell_angle_alpha  59.99988
_cell_angle_beta   59.99986
_cell_angle_gamma  89.99963
_cell_volume       258.16240
_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 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.24197 0.75803 1.00000 1.00000
  Ag2 Ag 0.75802 0.75802 1.00000 1.00000
  Ag3 Ag 0.24197 0.24197 0.51605 1.00000
  Ag4 Ag 0.75803 0.24197 0.00000 1.00000
  Ag5 Ag 0.24198 0.24198 0.00000 1.00000
  Ag6 Ag 0.75803 0.75803 0.48395 1.00000
Get direct link