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InCoCl2

Alexandria ALEX

Alex-ID: agm004091963 · Space group: R3m (#160)

Basic Information

Formula
InCoCl2
Alex-ID
agm004091963
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
89.89
ų
Cell a
8.7829
Å
Cell b
8.7829
Å
Cell c
8.7829
Å
α angle
22.88
°
β angle
22.88
°
γ angle
22.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCoCl2
Cl
2.00 · 50.0%
Co
1.00 · 25.0%
In
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3286
eV/atom
Formation energy
-0.7215
eV/atom
Corrected total energy
-15.2870
eV
Raw total energy
-15.2870
eV

Electronic Structure

Indirect band gap
0.1309
eV
Direct band gap
0.2294
eV
DOS at Fermi level
0.2005
Total magnetisation
2.0004
μB

Additional Information

Prototype ID

ABC2_7387_spg8

Decomposition

InCl2 Co

Computed at

2023-01-01 03:41:23

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: agm004091963).

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 agm004091963
data_agm004091963
_cell_length_a     8.78293
_cell_length_b     8.78293
_cell_length_c     8.78293
_cell_angle_alpha  22.88210
_cell_angle_beta   22.88210
_cell_angle_gamma  22.88210
_cell_volume       89.89041
_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
  Cl1 Cl 0.02226 0.02226 0.02226 1.00000
  Cl2 Cl 0.21502 0.21502 0.21502 1.00000
  Co1 Co 0.50182 0.50182 0.50182 1.00000
  In1 In 0.76090 0.76090 0.76090 1.00000
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