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Ce3Ga8Ni3

Alexandria ALEX

Alex-ID: agm005687412 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Ga8Ni3
Alex-ID
agm005687412
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.19
ų
Cell a
4.4545
Å
Cell b
8.1780
Å
Cell c
8.1828
Å
α angle
62.29
°
β angle
74.21
°
γ angle
74.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ga8Ni3
Ce
3.00 · 21.4%
Ga
8.00 · 57.1%
Ni
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.5293
eV/atom
Corrected total energy
-66.7984
eV
Raw total energy
-66.7984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
11.4672
Total magnetisation
0.3802
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

CeGaNi CeGa3Ni

Computed at

2023-06-29 11:14:09.661956

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: agm005687412).

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 agm005687412
data_agm005687412
_cell_length_a     4.45447
_cell_length_b     8.17801
_cell_length_c     8.18278
_cell_angle_alpha  62.28923
_cell_angle_beta   74.20563
_cell_angle_gamma  74.19618
_cell_volume       250.18975
_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 0.28243 0.71841 0.71674 1.00000
  Ce2 Ce 0.71757 0.28159 0.28326 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.13754 0.16039 0.56454 1.00000
  Ga2 Ga 0.86246 0.83961 0.43546 1.00000
  Ga3 Ga 0.85073 0.43761 0.86093 1.00000
  Ga4 Ga 0.14927 0.56239 0.13907 1.00000
  Ga5 Ga 0.50738 0.66098 0.32427 1.00000
  Ga6 Ga 0.49262 0.33902 0.67573 1.00000
  Ga7 Ga 0.35168 0.02163 0.27500 1.00000
  Ga8 Ga 0.64832 0.97837 0.72500 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.65323 0.69124 0.00231 1.00000
  Ni3 Ni 0.34677 0.30876 0.99769 1.00000
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