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CeGa2SiNi

Alexandria ALEX

Alex-ID: agm079144030 · Space group: I4mm (#107)

Basic Information

Formula
CeGa2SiNi
Alex-ID
agm079144030
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
88.10
ų
Cell a
5.8435
Å
Cell b
5.8435
Å
Cell c
5.8435
Å
α angle
138.08
°
β angle
138.08
°
γ angle
60.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGa2SiNi
Ce
1.00 · 20.0%
Ga
2.00 · 40.0%
Si
1.00 · 20.0%
Ni
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.6312
eV/atom
Corrected total energy
-26.3555
eV
Raw total energy
-26.3555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
4.8350
Total magnetisation
0.4767
μB

Additional Information

Prototype ID

ABCD2_159_spg1

Decomposition

CeGa4Ni CeSi2Ni

Computed at

2025-01-10 04:45:52

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: agm079144030).

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 agm079144030
data_agm079144030
_cell_length_a     5.84354
_cell_length_b     5.84354
_cell_length_c     5.84354
_cell_angle_alpha  138.08124
_cell_angle_beta   138.08124
_cell_angle_gamma  60.77860
_cell_volume       88.09538
_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 0.26564 0.26564 0.00000 1.00000
  Ga1 Ga 0.00762 0.50762 0.50000 1.00000
  Ga2 Ga 0.50762 0.00762 0.50000 1.00000
  Si1 Si 0.84017 0.84017 0.00000 1.00000
  Ni1 Ni 0.62126 0.62126 0.00000 1.00000
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