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Ce3Ga3Ni8

Alexandria ALEX

Alex-ID: agm003376401 · Space group: Immm (#71)

Basic Information

Formula
Ce3Ga3Ni8
Alex-ID
agm003376401
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
222.90
ų
Cell a
4.1547
Å
Cell b
7.8123
Å
Cell c
7.8123
Å
α angle
68.15
°
β angle
74.58
°
γ angle
74.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ga3Ni8
Ce
3.00 · 21.4%
Ga
3.00 · 21.4%
Ni
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-0.4021
eV/atom
Corrected total energy
-78.7902
eV
Raw total energy
-78.7902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.5026
Total magnetisation
-0.4638
μB

Additional Information

Prototype ID

A3B3C8_32_spg71

Decomposition

CeGaNi CeGaNi4

Computed at

2022-02-09 01:49:48.293435

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: agm003376401).

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 agm003376401
data_agm003376401
_cell_length_a     4.15467
_cell_length_b     7.81229
_cell_length_c     7.81229
_cell_angle_alpha  68.15221
_cell_angle_beta   74.57922
_cell_angle_gamma  74.57922
_cell_volume       222.89775
_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 0.50000 1.00000
  Ce2 Ce 0.79283 0.20717 0.20717 1.00000
  Ce3 Ce 0.20717 0.79283 0.79283 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.76865 0.23135 1.00000
  Ga3 Ga 0.00000 0.23135 0.76865 1.00000
  Ni1 Ni 0.60935 0.11772 0.66358 1.00000
  Ni2 Ni 0.39065 0.88228 0.33642 1.00000
  Ni3 Ni 0.60935 0.66358 0.11772 1.00000
  Ni4 Ni 0.39065 0.33642 0.88228 1.00000
  Ni5 Ni 0.80563 0.87091 0.51783 1.00000
  Ni6 Ni 0.19437 0.12909 0.48217 1.00000
  Ni7 Ni 0.80563 0.51783 0.87091 1.00000
  Ni8 Ni 0.19437 0.48217 0.12909 1.00000
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