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CeGa3Ni2

Alexandria ALEX

Alex-ID: agm005703050 · Space group: C2/m (#12)

Basic Information

Formula
CeGa3Ni2
Alex-ID
agm005703050
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.14
ų
Cell a
4.0818
Å
Cell b
8.2410
Å
Cell c
9.6966
Å
α angle
107.65
°
β angle
90.00
°
γ angle
104.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGa3Ni2
Ce
3.00 · 16.7%
Ga
9.00 · 50.0%
Ni
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.5187
eV/atom
Corrected total energy
-89.1057
eV
Raw total energy
-89.1057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
18.4332
Total magnetisation
1.0994
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

CeGa3Ni2

Computed at

2023-08-23 05:17:35.304606

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: agm005703050).

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 agm005703050
data_agm005703050
_cell_length_a     4.08183
_cell_length_b     8.24098
_cell_length_c     9.69657
_cell_angle_alpha  107.64869
_cell_angle_beta   90.00000
_cell_angle_gamma  104.33876
_cell_volume       300.14372
_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 0.15755 0.31510 0.70752 1.00000
  Ce2 Ce 0.84245 0.68490 0.29248 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.04608 0.09216 0.35572 1.00000
  Ga2 Ga 0.95392 0.90784 0.64428 1.00000
  Ga3 Ga 0.21767 0.43533 0.38645 1.00000
  Ga4 Ga 0.78233 0.56467 0.61355 1.00000
  Ga5 Ga 0.63242 0.26485 0.19602 1.00000
  Ga6 Ga 0.36758 0.73515 0.80398 1.00000
  Ga7 Ga 0.50000 0.00000 0.50000 1.00000
  Ga8 Ga 0.33593 0.67186 0.04598 1.00000
  Ga9 Ga 0.66407 0.32814 0.95402 1.00000
  Ni1 Ni 0.20097 0.40193 0.11804 1.00000
  Ni2 Ni 0.79903 0.59807 0.88196 1.00000
  Ni3 Ni 0.48438 0.96876 0.22790 1.00000
  Ni4 Ni 0.51562 0.03124 0.77210 1.00000
  Ni5 Ni 0.36257 0.72513 0.55447 1.00000
  Ni6 Ni 0.63743 0.27487 0.44553 1.00000
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