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Ce2Ga3Cu

Alexandria ALEX

Alex-ID: agm034656391 · Space group: R-3m (#166)

Basic Information

Formula
Ce2Ga3Cu
Alex-ID
agm034656391
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
117.92
ų
Cell a
5.3594
Å
Cell b
5.3594
Å
Cell c
5.3588
Å
α angle
63.79
°
β angle
116.21
°
γ angle
116.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ga3Cu
Ce
2.00 · 33.3%
Ga
3.00 · 50.0%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.4653
eV/atom
Corrected total energy
-27.9077
eV
Raw total energy
-27.9077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.2981
Total magnetisation
1.5464
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

CeGaCu CeGa2

Computed at

2025-04-13 15:50:35

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: agm034656391).

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 agm034656391
data_agm034656391
_cell_length_a     5.35936
_cell_length_b     5.35936
_cell_length_c     5.35885
_cell_angle_alpha  63.78572
_cell_angle_beta   116.21428
_cell_angle_gamma  116.22574
_cell_volume       117.91978
_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 0.38961 0.61039 0.61050 1.00000
  Ce2 Ce 0.61039 0.38961 0.38950 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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