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Ca2Ga5Co3

Alexandria ALEX

Alex-ID: agm005609095 · Space group: Ibam (#72)

Basic Information

Formula
Ca2Ga5Co3
Alex-ID
agm005609095
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
336.71
ų
Cell a
5.6189
Å
Cell b
8.3681
Å
Cell c
8.3681
Å
α angle
69.69
°
β angle
70.38
°
γ angle
70.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ga5Co3
Ca
4.00 · 20.0%
Ga
10.00 · 50.0%
Co
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-0.3243
eV/atom
Corrected total energy
-87.5302
eV
Raw total energy
-87.5302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
17.5802
Total magnetisation
0.0037
μB

Additional Information

Prototype ID

A2B3C5_104_spg72

Decomposition

Ca3Ga5 Ca3(GaCo)4 CaGa3Co2

Computed at

2023-06-13 20:08:10.361419

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: agm005609095).

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 agm005609095
data_agm005609095
_cell_length_a     5.61886
_cell_length_b     8.36807
_cell_length_c     8.36807
_cell_angle_alpha  69.69090
_cell_angle_beta   70.38291
_cell_angle_gamma  70.38291
_cell_volume       336.71032
_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 0.14850 0.57627 0.12674 1.00000
  Ca2 Ca 0.64850 0.12674 0.57627 1.00000
  Ca3 Ca 0.85150 0.42373 0.87326 1.00000
  Ca4 Ca 0.35150 0.87326 0.42373 1.00000
  Ga1 Ga 0.41963 0.26469 0.89605 1.00000
  Ga2 Ga 0.91963 0.89605 0.26469 1.00000
  Ga3 Ga 0.58037 0.73531 0.10395 1.00000
  Ga4 Ga 0.08037 0.10395 0.73531 1.00000
  Ga5 Ga 0.45322 0.79678 0.79678 1.00000
  Ga6 Ga 0.54678 0.20322 0.20322 1.00000
  Ga7 Ga 0.75000 0.50000 0.50000 1.00000
  Ga8 Ga 0.25000 0.50000 0.50000 1.00000
  Ga9 Ga 0.04678 0.20322 0.20322 1.00000
  Ga10 Ga 0.95322 0.79678 0.79678 1.00000
  Co1 Co 0.35143 0.57187 0.72527 1.00000
  Co2 Co 0.85143 0.72527 0.57187 1.00000
  Co3 Co 0.64857 0.42813 0.27473 1.00000
  Co4 Co 0.14857 0.27473 0.42813 1.00000
  Co5 Co 0.25000 0.00000 0.00000 1.00000
  Co6 Co 0.75000 0.00000 0.00000 1.00000
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