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Ce5Ga5Cu2

Alexandria ALEX

Alex-ID: agm005651578 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Ga5Cu2
Alex-ID
agm005651578
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.30
ų
Cell a
4.5730
Å
Cell b
8.0448
Å
Cell c
7.8775
Å
α angle
74.36
°
β angle
73.13
°
γ angle
73.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Ga5Cu2
Ce
5.00 · 41.7%
Ga
5.00 · 41.7%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.4081
eV/atom
Corrected total energy
-58.0336
eV
Raw total energy
-58.0336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
21.9328
Total magnetisation
2.6344
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

CeGa CeGaCu

Computed at

2023-06-19 00:08:47.260581

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: agm005651578).

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 agm005651578
data_agm005651578
_cell_length_a     4.57297
_cell_length_b     8.04482
_cell_length_c     7.87747
_cell_angle_alpha  74.35860
_cell_angle_beta   73.12668
_cell_angle_gamma  73.48789
_cell_volume       260.30037
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.37624 0.32193 0.92558 1.00000
  Ce3 Ce 0.32783 0.00794 0.33641 1.00000
  Ce4 Ce 0.67217 0.99206 0.66359 1.00000
  Ce5 Ce 0.62376 0.67807 0.07442 1.00000
  Ga1 Ga 0.95873 0.74244 0.34010 1.00000
  Ga2 Ga 0.24344 0.73725 0.77586 1.00000
  Ga3 Ga 0.75656 0.26275 0.22414 1.00000
  Ga4 Ga 0.04127 0.25756 0.65990 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.84868 0.58516 0.71747 1.00000
  Cu2 Cu 0.15132 0.41484 0.28253 1.00000
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