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Ce5Ga3

Alexandria ALEX

Alex-ID: agm005535239 · Space group: Cmmm (#65)

Basic Information

Formula
Ce5Ga3
Alex-ID
agm005535239
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
192.19
ų
Cell a
4.6460
Å
Cell b
6.4390
Å
Cell c
6.4390
Å
α angle
93.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Ga3
Ce
5.00 · 62.5%
Ga
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-0.3183
eV/atom
Corrected total energy
-41.3038
eV
Raw total energy
-41.3038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
19.5510
Total magnetisation
2.9398
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

CeGa Ce2Ga

Computed at

2023-05-27 23:21:04.154406

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: agm005535239).

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 agm005535239
data_agm005535239
_cell_length_a     4.64604
_cell_length_b     6.43898
_cell_length_c     6.43898
_cell_angle_alpha  93.83995
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.19472
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.50000 0.74058 0.74058 1.00000
  Ce5 Ce 0.50000 0.25942 0.25942 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.75929 0.24071 1.00000
  Ga3 Ga 0.50000 0.24071 0.75929 1.00000
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