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CrGa5Co

Alexandria ALEX

Alex-ID: agm002145308 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CrGa5Co
Alex-ID
agm002145308
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
106.30
ų
Cell a
4.1247
Å
Cell b
4.1247
Å
Cell c
6.2484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrGa5Co
Cr
1.00 · 14.3%
Co
1.00 · 14.3%
Ga
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-0.0959
eV/atom
Corrected total energy
-32.5651
eV
Raw total energy
-32.5651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
3.5426
Total magnetisation
2.9711
μB

Additional Information

Prototype ID

ABC5_3_spg123

Decomposition

Cr3Ga Ga3Co CrGa4

Computed at

2018-05-28 13:05:01

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: agm002145308).

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 agm002145308
data_agm002145308
_cell_length_a     4.12465
_cell_length_b     4.12465
_cell_length_c     6.24843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.30307
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.50000 0.29029 1.00000
  Ga2 Ga 0.00000 0.50000 0.70971 1.00000
  Ga3 Ga 0.50000 0.00000 0.29029 1.00000
  Ga4 Ga 0.50000 0.00000 0.70971 1.00000
  Ga5 Ga 0.50000 0.50000 0.00000 1.00000
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