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Ca2Ga4Cu5

Alexandria ALEX

Alex-ID: agm003365697 · Space group: Fmmm (#69)

Basic Information

Formula
Ca2Ga4Cu5
Alex-ID
agm003365697
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
195.16
ų
Cell a
5.4466
Å
Cell b
5.4278
Å
Cell c
8.1029
Å
α angle
80.29
°
β angle
70.36
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ga4Cu5
Ca
2.00 · 18.2%
Ga
4.00 · 36.4%
Cu
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.2319
eV/atom
Corrected total energy
-39.4725
eV
Raw total energy
-39.4725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

CaGa2 Cu

Computed at

2022-02-05 00:07:21.040737

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: agm003365697).

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 agm003365697
data_agm003365697
_cell_length_a     5.44657
_cell_length_b     5.42779
_cell_length_c     8.10286
_cell_angle_alpha  80.29206
_cell_angle_beta   70.36121
_cell_angle_gamma  59.88551
_cell_volume       195.15776
_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
  Ca1 Ca 0.85836 1.00000 0.28328 1.00000
  Ca2 Ca 0.14164 0.00000 0.71672 1.00000
  Ga1 Ga 0.47146 0.31441 0.74267 1.00000
  Ga2 Ga 0.52854 0.68559 0.25733 1.00000
  Ga3 Ga 0.21413 0.31441 0.25733 1.00000
  Ga4 Ga 0.78587 0.68559 0.74267 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.25000 0.50000 0.50000 1.00000
  Cu5 Cu 0.75000 0.50000 0.50000 1.00000
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