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Ca3Cd3Ga8

Alexandria ALEX

Alex-ID: agm003375982 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ca3Cd3Ga8
Alex-ID
agm003375982
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
298.14
ų
Cell a
4.4332
Å
Cell b
8.6819
Å
Cell c
8.6819
Å
α angle
69.87
°
β angle
75.21
°
γ angle
75.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cd3Ga8
Ca
3.00 · 21.4%
Cd
3.00 · 21.4%
Ga
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3530
eV/atom
Corrected total energy
-37.9541
eV
Raw total energy
-37.9541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0976
eV
DOS at Fermi level
3.7433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_29_spg71

Decomposition

Ca3Cd3Ga8

Computed at

2022-02-08 23:35:53.430227

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: agm003375982).

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 agm003375982
data_agm003375982
_cell_length_a     4.43321
_cell_length_b     8.68185
_cell_length_c     8.68185
_cell_angle_alpha  69.86918
_cell_angle_beta   75.20775
_cell_angle_gamma  75.20775
_cell_volume       298.13521
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.79970 0.20030 0.20030 1.00000
  Ca3 Ca 0.20030 0.79970 0.79970 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.80085 0.19915 1.00000
  Cd3 Cd 0.00000 0.19915 0.80085 1.00000
  Ga1 Ga 0.65401 0.07123 0.62076 1.00000
  Ga2 Ga 0.34599 0.92877 0.37924 1.00000
  Ga3 Ga 0.65401 0.62076 0.07123 1.00000
  Ga4 Ga 0.34599 0.37924 0.92877 1.00000
  Ga5 Ga 0.83981 0.78799 0.53239 1.00000
  Ga6 Ga 0.16019 0.21201 0.46761 1.00000
  Ga7 Ga 0.83981 0.53239 0.78799 1.00000
  Ga8 Ga 0.16019 0.46761 0.21201 1.00000
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