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Ce3Cd3Ga8

Alexandria ALEX

Alex-ID: agm008311237 · Space group: Immm (#71)

Basic Information

Formula
Ce3Cd3Ga8
Alex-ID
agm008311237
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
296.18
ų
Cell a
8.7481
Å
Cell b
8.7481
Å
Cell c
8.7481
Å
α angle
150.98
°
β angle
112.17
°
γ angle
75.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Cd3Ga8
Ce
3.00 · 21.4%
Cd
3.00 · 21.4%
Ga
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.3786
eV/atom
Corrected total energy
-50.1079
eV
Raw total energy
-50.1079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
23.6169
Total magnetisation
2.9406
μB

Additional Information

Prototype ID

A3B3C8_82_spg71

Decomposition

CeCd11 CeGa2 CeGa3

Computed at

2024-05-09 18:57:27.611379

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: agm008311237).

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 agm008311237
data_agm008311237
_cell_length_a     8.74813
_cell_length_b     8.74813
_cell_length_c     8.74813
_cell_angle_alpha  150.98036
_cell_angle_beta   112.16907
_cell_angle_gamma  75.41628
_cell_volume       296.17957
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.80100 0.80100 0.00000 1.00000
  Ce3 Ce 0.19900 0.19900 0.00000 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.79273 0.00000 0.79273 1.00000
  Cd3 Cd 0.20727 0.00000 0.20727 1.00000
  Ga1 Ga 0.37478 0.65290 0.72189 1.00000
  Ga2 Ga 0.62522 0.34710 0.27811 1.00000
  Ga3 Ga 0.93101 0.65290 0.27811 1.00000
  Ga4 Ga 0.06899 0.34710 0.72189 1.00000
  Ga5 Ga 0.47067 0.84029 0.63038 1.00000
  Ga6 Ga 0.52933 0.15971 0.36962 1.00000
  Ga7 Ga 0.20992 0.84029 0.36962 1.00000
  Ga8 Ga 0.79008 0.15971 0.63038 1.00000
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