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Ce2GaCu5

Alexandria ALEX

Alex-ID: agm005991703 · Space group: Cmcm (#63)

Basic Information

Formula
Ce2GaCu5
Alex-ID
agm005991703
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
286.21
ų
Cell a
4.2305
Å
Cell b
7.9425
Å
Cell c
8.8373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2GaCu5
Ce
4.00 · 25.0%
Ga
2.00 · 12.5%
Cu
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.1521
eV/atom
Corrected total energy
-73.8272
eV
Raw total energy
-73.8272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
24.2406
Total magnetisation
2.0210
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

CeCu6 CeCu3 CeGaCu

Computed at

2023-08-24 12:58:43

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: agm005991703).

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 agm005991703
data_agm005991703
_cell_length_a     4.23046
_cell_length_b     7.94251
_cell_length_c     8.83726
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.44528
_cell_volume       286.21241
_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 0.79187 0.58374 0.75000 1.00000
  Ce2 Ce 0.20813 0.41626 0.25000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.43976 0.87952 0.75000 1.00000
  Ga2 Ga 0.56024 0.12048 0.25000 1.00000
  Cu1 Cu 0.17840 0.35680 0.88686 1.00000
  Cu2 Cu 0.82160 0.64320 0.11314 1.00000
  Cu3 Cu 0.17840 0.35680 0.61314 1.00000
  Cu4 Cu 0.82160 0.64320 0.38686 1.00000
  Cu5 Cu 0.34345 0.68690 0.97962 1.00000
  Cu6 Cu 0.65655 0.31310 0.02038 1.00000
  Cu7 Cu 0.34345 0.68690 0.52038 1.00000
  Cu8 Cu 0.65655 0.31310 0.47962 1.00000
  Cu9 Cu 0.60017 0.20035 0.75000 1.00000
  Cu10 Cu 0.39983 0.79965 0.25000 1.00000
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