Navigation

HEAS Data Platform · Materials Science Database

CsCdGa

Alexandria ALEX

Alex-ID: agm005658111 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
CsCdGa
Alex-ID
agm005658111
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
240.53
ų
Cell a
5.0700
Å
Cell b
7.9640
Å
Cell c
7.6006
Å
α angle
121.59
°
β angle
109.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCdGa
Cs
2.00 · 33.3%
Cd
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.0161
eV/atom
Corrected total energy
-9.7155
eV
Raw total energy
-9.7155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
2.2406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_785_spg71

Decomposition

Cs8Ga11 CsCd11 Cs3Cd8

Computed at

2023-06-17 08:55:55.787088

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: agm005658111).

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 agm005658111
data_agm005658111
_cell_length_a     5.07002
_cell_length_b     7.96404
_cell_length_c     7.60056
_cell_angle_alpha  121.59500
_cell_angle_beta   109.48312
_cell_angle_gamma  90.00000
_cell_volume       240.53059
_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
  Cs1 Cs 0.72747 0.72747 0.45494 1.00000
  Cs2 Cs 0.27253 0.27253 0.54506 1.00000
  Cd1 Cd 1.00000 0.71034 1.00000 1.00000
  Cd2 Cd 0.00000 0.28966 0.00000 1.00000
  Ga1 Ga 0.50000 0.15296 1.00000 1.00000
  Ga2 Ga 0.50000 0.84704 0.00000 1.00000
Get direct link