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Cr3Co4

Alexandria ALEX

Alex-ID: agm005486769 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr3Co4
Alex-ID
agm005486769
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
78.72
ų
Cell a
9.8027
Å
Cell b
9.8027
Å
Cell c
9.8027
Å
α angle
163.19
°
β angle
163.19
°
γ angle
23.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Co4
Cr
3.00 · 42.9%
Co
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1754
eV/atom
Formation energy
0.1754
eV/atom
Corrected total energy
-56.1373
eV
Raw total energy
-56.1373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.7700
Total magnetisation
6.4452
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

Co Cr

Computed at

2023-03-17 23:30:46.517898

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: agm005486769).

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 agm005486769
data_agm005486769
_cell_length_a     9.80274
_cell_length_b     9.80274
_cell_length_c     9.80274
_cell_angle_alpha  163.19450
_cell_angle_beta   163.19450
_cell_angle_gamma  23.85335
_cell_volume       78.72395
_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
  Cr2 Cr 0.28428 0.28428 0.00000 1.00000
  Cr3 Cr 0.71572 0.71572 0.00000 1.00000
  Co1 Co 0.14371 0.14371 0.00000 1.00000
  Co2 Co 0.43050 0.43050 0.00000 1.00000
  Co3 Co 0.56950 0.56950 0.00000 1.00000
  Co4 Co 0.85629 0.85629 0.00000 1.00000
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