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In2Co

Alexandria ALEX

Alex-ID: agm002265064 · Space group: P-62m (#189)

Basic Information

Formula
In2Co
Alex-ID
agm002265064
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
165.70
ų
Cell a
3.5119
Å
Cell b
7.3812
Å
Cell c
7.3812
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Co
Co
3.00 · 33.3%
In
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1992
eV/atom
Formation energy
0.1992
eV/atom
Corrected total energy
-36.1960
eV
Raw total energy
-36.1960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
6.1134
Total magnetisation
0.4262
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

Co In

Computed at

2018-12-29 05:38:43

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: agm002265064).

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 agm002265064
data_agm002265064
_cell_length_a     3.51192
_cell_length_b     7.38119
_cell_length_c     7.38119
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.70210
_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
  Co1 Co 0.50000 0.33333 0.66667 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.50000 0.66667 0.33333 1.00000
  In1 In 0.00000 0.39180 0.39180 1.00000
  In2 In 0.00000 0.60820 1.00000 1.00000
  In3 In 0.00000 1.00000 0.60820 1.00000
  In4 In 0.50000 0.26884 0.00000 1.00000
  In5 In 0.50000 0.00000 0.26884 1.00000
  In6 In 0.50000 0.73116 0.73116 1.00000
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