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Cs3Cd3Ga8

Alexandria ALEX

Alex-ID: agm008354979 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Cs3Cd3Ga8
Alex-ID
agm008354979
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
406.45
ų
Cell a
9.7947
Å
Cell b
9.7947
Å
Cell c
9.7947
Å
α angle
153.61
°
β angle
94.83
°
γ angle
91.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Cd3Ga8
Cs
3.00 · 21.4%
Cd
3.00 · 21.4%
Ga
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
-0.0153
eV/atom
Corrected total energy
-29.7889
eV
Raw total energy
-29.7889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_80_spg12

Decomposition

Cs8Ga11 CsCd11 CsGa3

Computed at

2024-03-04 22:40:21.308348

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: agm008354979).

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 agm008354979
data_agm008354979
_cell_length_a     9.79475
_cell_length_b     9.79475
_cell_length_c     9.79475
_cell_angle_alpha  153.60658
_cell_angle_beta   94.83431
_cell_angle_gamma  91.14385
_cell_volume       406.45286
_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 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.77396 0.77396 0.00000 1.00000
  Cs3 Cs 0.22604 0.22604 0.00000 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.16928 0.00000 0.16928 1.00000
  Cd3 Cd 0.83072 0.00000 0.83072 1.00000
  Ga1 Ga 0.91754 0.62853 0.28901 1.00000
  Ga2 Ga 0.08246 0.37147 0.71099 1.00000
  Ga3 Ga 0.33951 0.62853 0.71099 1.00000
  Ga4 Ga 0.66049 0.37147 0.28901 1.00000
  Ga5 Ga 0.13779 0.82530 0.31249 1.00000
  Ga6 Ga 0.86221 0.17470 0.68751 1.00000
  Ga7 Ga 0.51281 0.82530 0.68751 1.00000
  Ga8 Ga 0.48719 0.17470 0.31249 1.00000
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