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CrInCo2

Alexandria ALEX

Alex-ID: agm002820439 · Space group: I-42d (#122)

Basic Information

Formula
CrInCo2
Alex-ID
agm002820439
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
116.80
ų
Cell a
6.6097
Å
Cell b
6.6097
Å
Cell c
5.3844
Å
α angle
52.14
°
β angle
52.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrInCo2
Cr
2.00 · 25.0%
Co
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5928
eV/atom
Formation energy
0.5928
eV/atom
Corrected total energy
-48.5391
eV
Raw total energy
-48.5391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
6.7987
Total magnetisation
1.9026
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cr In Co

Computed at

2017-01-10 22:08:16

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: agm002820439).

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 agm002820439
data_agm002820439
_cell_length_a     6.60969
_cell_length_b     6.60969
_cell_length_c     5.38443
_cell_angle_alpha  52.13677
_cell_angle_beta   52.13677
_cell_angle_gamma  90.00000
_cell_volume       116.80354
_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 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.25000 0.75000 0.50000 1.00000
  Co1 Co 0.56416 0.12500 0.25000 1.00000
  Co2 Co 0.18584 0.62500 0.25000 1.00000
  Co3 Co 0.37500 0.43584 0.75000 1.00000
  Co4 Co 0.87500 0.81416 0.75000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
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