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InCo2

Alexandria ALEX

Alex-ID: agm005461587 · Space group: C2/m (#12)

Basic Information

Formula
InCo2
Alex-ID
agm005461587
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
86.26
ų
Cell a
5.0988
Å
Cell b
5.0988
Å
Cell c
6.6406
Å
α angle
70.03
°
β angle
70.03
°
γ angle
32.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCo2
In
2.00 · 33.3%
Co
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2351
eV/atom
Formation energy
0.2351
eV/atom
Corrected total energy
-32.6240
eV
Raw total energy
-32.6240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
5.8550
Total magnetisation
5.9425
μB

Additional Information

Prototype ID

AB2_2147_spg12

Decomposition

Co In

Computed at

2023-03-20 14:23:47.945271

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: agm005461587).

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 agm005461587
data_agm005461587
_cell_length_a     5.09876
_cell_length_b     5.09876
_cell_length_c     6.64062
_cell_angle_alpha  70.02593
_cell_angle_beta   70.02593
_cell_angle_gamma  32.31570
_cell_volume       86.25622
_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
  In1 In 0.83265 0.83265 0.13916 1.00000
  In2 In 0.16735 0.16735 0.86084 1.00000
  Co1 Co 0.46320 0.46320 0.75115 1.00000
  Co2 Co 0.13346 0.13346 0.47060 1.00000
  Co3 Co 0.86654 0.86654 0.52940 1.00000
  Co4 Co 0.53680 0.53680 0.24885 1.00000
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