Navigation

HEAS Data Platform · Materials Science Database

CeGa2Cu3

Alexandria ALEX

Alex-ID: agm003200216 · Space group: Cmmm (#65)

Basic Information

Formula
CeGa2Cu3
Alex-ID
agm003200216
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
98.36
ų
Cell a
5.1463
Å
Cell b
5.1463
Å
Cell c
4.1992
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGa2Cu3
Ce
1.00 · 16.7%
Ga
2.00 · 33.3%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.3090
eV/atom
Corrected total energy
-26.3265
eV
Raw total energy
-26.3265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
5.8226
Total magnetisation
0.5746
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

CeGaCu5 Ce2Ga5Cu3 Cu

Computed at

2021-12-03 00:29:55.200288

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: agm003200216).

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 agm003200216
data_agm003200216
_cell_length_a     5.14626
_cell_length_b     5.14626
_cell_length_c     4.19917
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.81313
_cell_volume       98.36325
_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 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.15963 0.84037 0.00000 1.00000
  Cu2 Cu 0.84037 0.15963 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
Get direct link