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CrCo4

Alexandria ALEX

Alex-ID: agm005409191 · Space group: I4/mmm (#139)

Basic Information

Formula
CrCo4
Alex-ID
agm005409191
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
58.96
ų
Cell a
6.0662
Å
Cell b
6.0662
Å
Cell c
6.0662
Å
α angle
149.02
°
β angle
149.02
°
γ angle
44.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCo4
Cr
1.00 · 20.0%
Co
4.00 · 80.0%

Energy & Stability

Energy above hull
0.5431
eV/atom
Formation energy
0.5431
eV/atom
Corrected total energy
-35.4032
eV
Raw total energy
-35.4032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.6548
Total magnetisation
3.3718
μB

Additional Information

Prototype ID

AB4_216_spg71

Decomposition

Co Cr

Computed at

2023-03-17 12:59:06.614881

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: agm005409191).

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 agm005409191
data_agm005409191
_cell_length_a     6.06619
_cell_length_b     6.06619
_cell_length_c     6.06619
_cell_angle_alpha  149.02223
_cell_angle_beta   149.02223
_cell_angle_gamma  44.37858
_cell_volume       58.96325
_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 0.75000 0.25000 0.50000 1.00000
  Co2 Co 0.40242 0.40242 0.00000 1.00000
  Co3 Co 0.59758 0.59758 0.00000 1.00000
  Co4 Co 0.25000 0.75000 0.50000 1.00000
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