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CeGa2Cu3

Alexandria ALEX

Alex-ID: agm012189698 · Space group: Cmcm (#63)

Basic Information

Formula
CeGa2Cu3
Alex-ID
agm012189698
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
202.95
ų
Cell a
6.1478
Å
Cell b
6.1478
Å
Cell c
5.4242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGa2Cu3
Ce
2.00 · 16.7%
Ga
4.00 · 33.3%
Cu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.2366
eV/atom
Corrected total energy
-51.7843
eV
Raw total energy
-51.7843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
13.2807
Total magnetisation
1.2109
μB

Additional Information

Prototype ID

AB2C3_1738_spg59

Decomposition

CeGaCu5 Ce2Ga5Cu3 Cu

Computed at

2025-04-13 20:30:53

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: agm012189698).

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 agm012189698
data_agm012189698
_cell_length_a     6.14778
_cell_length_b     6.14778
_cell_length_c     5.42419
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.11840
_cell_volume       202.95406
_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 0.31771 0.31771 0.25000 1.00000
  Ce2 Ce 0.68229 0.68229 0.75000 1.00000
  Ga1 Ga 0.21778 0.78222 0.50000 1.00000
  Ga2 Ga 0.21778 0.78222 0.00000 1.00000
  Ga3 Ga 0.78222 0.21778 0.00000 1.00000
  Ga4 Ga 0.78222 0.21778 0.50000 1.00000
  Cu1 Cu 0.14368 0.44577 0.75000 1.00000
  Cu2 Cu 0.44577 0.14368 0.75000 1.00000
  Cu3 Cu 0.85632 0.55423 0.25000 1.00000
  Cu4 Cu 0.05230 0.05230 0.75000 1.00000
  Cu5 Cu 0.94770 0.94770 0.25000 1.00000
  Cu6 Cu 0.55423 0.85632 0.25000 1.00000
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