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Ce(Ga2Cu)4

Alexandria ALEX

Alex-ID: agm006074875 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce(Ga2Cu)4
Alex-ID
agm006074875
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.58
ų
Cell a
5.2579
Å
Cell b
6.8251
Å
Cell c
6.8251
Å
α angle
81.47
°
β angle
67.34
°
γ angle
67.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Ga2Cu)4
Ce
1.00 · 7.7%
Ga
8.00 · 61.5%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.2107
eV/atom
Corrected total energy
-49.5476
eV
Raw total energy
-49.5476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
7.3118
Total magnetisation
0.4161
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Ce2Ga11Cu3 Ce(GaCu)6 Ga2Cu

Computed at

2023-08-30 08:48:28.680540

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: agm006074875).

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 agm006074875
data_agm006074875
_cell_length_a     5.25786
_cell_length_b     6.82507
_cell_length_c     6.82507
_cell_angle_alpha  81.46755
_cell_angle_beta   67.34461
_cell_angle_gamma  67.34461
_cell_volume       208.58103
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 1.00000 0.34644 0.65356 1.00000
  Ga2 Ga 0.00000 0.65356 0.34644 1.00000
  Ga3 Ga 0.34644 0.65356 0.65356 1.00000
  Ga4 Ga 0.65356 0.34644 0.34644 1.00000
  Ga5 Ga 0.50000 0.78341 0.21659 1.00000
  Ga6 Ga 0.50000 0.21659 0.78341 1.00000
  Ga7 Ga 0.28341 0.21659 0.21659 1.00000
  Ga8 Ga 0.71659 0.78341 0.78341 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000
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