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CeGa2Ni3

Alexandria ALEX

Alex-ID: agm041797262 · Space group: P-3m1 (#164)

Basic Information

Formula
CeGa2Ni3
Alex-ID
agm041797262
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
187.35
ų
Cell a
4.1103
Å
Cell b
4.1103
Å
Cell c
12.8049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGa2Ni3
Ce
2.00 · 16.7%
Ga
4.00 · 33.3%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.4458
eV/atom
Corrected total energy
-64.0375
eV
Raw total energy
-64.0375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
12.4741
Total magnetisation
0.4134
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

CeGa2Ni3

Computed at

2025-04-14 04:35:26

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: agm041797262).

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 agm041797262
data_agm041797262
_cell_length_a     4.11033
_cell_length_b     4.11033
_cell_length_c     12.80494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       187.35334
_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 0.33333 0.66667 0.68088 1.00000
  Ce2 Ce 0.66667 0.33333 0.31912 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.33333 0.66667 0.14352 1.00000
  Ga3 Ga 0.66667 0.33333 0.85648 1.00000
  Ga4 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.33333 0.66667 0.45756 1.00000
  Ni2 Ni 0.66667 0.33333 0.06370 1.00000
  Ni3 Ni 0.00000 0.00000 0.81263 1.00000
  Ni4 Ni 0.00000 0.00000 0.18737 1.00000
  Ni5 Ni 0.33333 0.66667 0.93630 1.00000
  Ni6 Ni 0.66667 0.33333 0.54244 1.00000
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