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Ce2CdGa12

Alexandria ALEX

Alex-ID: agm005777951 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Ce2CdGa12
Alex-ID
agm005777951
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
614.73
ų
Cell a
5.9480
Å
Cell b
5.9480
Å
Cell c
17.3757
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2CdGa12
Ce
4.00 · 13.3%
Cd
2.00 · 6.7%
Ga
24.00 · 80.0%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.2379
eV/atom
Corrected total energy
-105.4241
eV
Raw total energy
-105.4241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.5178
Total magnetisation
3.0903
μB

Additional Information

Prototype ID

AB2C12_6_spg125

Decomposition

CeGa6 Cd

Computed at

2023-07-16 20:58:49.531479

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: agm005777951).

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 agm005777951
data_agm005777951
_cell_length_a     5.94801
_cell_length_b     5.94801
_cell_length_c     17.37573
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       614.73273
_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 0.00000 0.27694 1.00000
  Ce2 Ce 0.00000 0.50000 0.27694 1.00000
  Ce3 Ce 0.00000 0.50000 0.72306 1.00000
  Ce4 Ce 0.50000 0.00000 0.72306 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.79376 1.00000
  Ga2 Ga 0.00000 0.00000 0.79376 1.00000
  Ga3 Ga 0.75096 0.74904 0.88608 1.00000
  Ga4 Ga 0.25096 0.75096 0.88608 1.00000
  Ga5 Ga 0.00000 0.00000 0.34940 1.00000
  Ga6 Ga 0.24904 0.74904 0.11392 1.00000
  Ga7 Ga 0.81752 0.31752 0.56579 1.00000
  Ga8 Ga 0.50000 0.50000 0.34940 1.00000
  Ga9 Ga 0.24904 0.25096 0.88608 1.00000
  Ga10 Ga 0.74904 0.75096 0.11392 1.00000
  Ga11 Ga 0.31752 0.18248 0.56579 1.00000
  Ga12 Ga 0.68248 0.18248 0.43421 1.00000
  Ga13 Ga 0.00000 0.00000 0.65060 1.00000
  Ga14 Ga 0.18248 0.31752 0.43421 1.00000
  Ga15 Ga 0.25096 0.24904 0.11392 1.00000
  Ga16 Ga 0.81752 0.68248 0.43421 1.00000
  Ga17 Ga 0.68248 0.81752 0.56579 1.00000
  Ga18 Ga 0.00000 0.00000 0.20624 1.00000
  Ga19 Ga 0.18248 0.68248 0.56579 1.00000
  Ga20 Ga 0.50000 0.50000 0.65060 1.00000
  Ga21 Ga 0.74904 0.24904 0.88608 1.00000
  Ga22 Ga 0.50000 0.50000 0.20624 1.00000
  Ga23 Ga 0.31752 0.81752 0.43421 1.00000
  Ga24 Ga 0.75096 0.25096 0.11392 1.00000
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