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Ca3Ga6Cu5

Alexandria ALEX

Alex-ID: agm005706716 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ca3Ga6Cu5
Alex-ID
agm005706716
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
495.85
ų
Cell a
4.2005
Å
Cell b
9.4280
Å
Cell c
12.5206
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ga6Cu5
Ca
6.00 · 21.4%
Ga
12.00 · 42.9%
Cu
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.3016
eV/atom
Corrected total energy
-98.4092
eV
Raw total energy
-98.4092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

CaGa2 Cu

Computed at

2023-06-30 08:19:28.885172

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: agm005706716).

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 agm005706716
data_agm005706716
_cell_length_a     4.20051
_cell_length_b     9.42797
_cell_length_c     12.52063
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       495.84536
_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 0.00000 0.24297 0.69577 1.00000
  Ca2 Ca 0.50000 0.75703 0.19577 1.00000
  Ca3 Ca 0.50000 0.75703 0.80423 1.00000
  Ca4 Ca 0.00000 0.26015 0.00000 1.00000
  Ca5 Ca 0.50000 0.73985 0.50000 1.00000
  Ca6 Ca 0.00000 0.24297 0.30423 1.00000
  Ga1 Ga 0.00000 0.98458 0.85072 1.00000
  Ga2 Ga 0.50000 0.01542 0.64928 1.00000
  Ga3 Ga 0.50000 0.41290 0.82002 1.00000
  Ga4 Ga 0.50000 0.57292 0.00000 1.00000
  Ga5 Ga 0.00000 0.42708 0.50000 1.00000
  Ga6 Ga 0.00000 0.58710 0.67998 1.00000
  Ga7 Ga 0.00000 0.58710 0.32002 1.00000
  Ga8 Ga 0.50000 0.97020 0.00000 1.00000
  Ga9 Ga 0.00000 0.98458 0.14928 1.00000
  Ga10 Ga 0.50000 0.41290 0.17998 1.00000
  Ga11 Ga 0.00000 0.02980 0.50000 1.00000
  Ga12 Ga 0.50000 0.01542 0.35072 1.00000
  Cu1 Cu 0.00000 0.54579 0.88953 1.00000
  Cu2 Cu 0.00000 0.86360 0.65848 1.00000
  Cu3 Cu 0.00000 0.78742 0.00000 1.00000
  Cu4 Cu 0.50000 0.45421 0.61047 1.00000
  Cu5 Cu 0.50000 0.21258 0.50000 1.00000
  Cu6 Cu 0.00000 0.54579 0.11047 1.00000
  Cu7 Cu 0.50000 0.45421 0.38953 1.00000
  Cu8 Cu 0.00000 0.86360 0.34152 1.00000
  Cu9 Cu 0.50000 0.13640 0.84152 1.00000
  Cu10 Cu 0.50000 0.13640 0.15848 1.00000
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