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Cr2Co2Cu

Alexandria ALEX

Alex-ID: agm013014064 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr2Co2Cu
Alex-ID
agm013014064
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
56.25
ų
Cell a
9.5921
Å
Cell b
9.5921
Å
Cell c
9.5921
Å
α angle
165.38
°
β angle
165.38
°
γ angle
20.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Co2Cu
Cr
2.00 · 40.0%
Co
2.00 · 40.0%
Cu
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2100
eV/atom
Formation energy
0.2100
eV/atom
Corrected total energy
-36.6043
eV
Raw total energy
-36.6043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.5418
Total magnetisation
2.0831
μB

Additional Information

Prototype ID

AB2C2_1340_spg65

Decomposition

Cr Co Cu

Computed at

2024-06-24 11:22:42.972301

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: agm013014064).

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 agm013014064
data_agm013014064
_cell_length_a     9.59213
_cell_length_b     9.59213
_cell_length_c     9.59213
_cell_angle_alpha  165.37609
_cell_angle_beta   165.37609
_cell_angle_gamma  20.73827
_cell_volume       56.24927
_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 0.60592 0.60592 0.00000 1.00000
  Cr2 Cr 0.39408 0.39408 0.00000 1.00000
  Co1 Co 0.79604 0.79604 0.00000 1.00000
  Co2 Co 0.20396 0.20396 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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