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InCoP

Alexandria ALEX

Alex-ID: agm002121663 · Space group: Cm (#8)

Basic Information

Formula
InCoP
Alex-ID
agm002121663
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
198.91
ų
Cell a
5.5323
Å
Cell b
3.1856
Å
Cell c
12.0699
Å
α angle
90.00
°
β angle
110.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCoP
In
4.00 · 33.3%
Co
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2498
eV/atom
Formation energy
-0.1331
eV/atom
Corrected total energy
-62.8103
eV
Raw total energy
-62.8103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0402
eV
DOS at Fermi level
8.2954
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC_6681_spg8

Decomposition

CoP In

Computed at

2021-11-12 21:11:04.941519

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: agm002121663).

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 agm002121663
data_agm002121663
_cell_length_a     5.53229
_cell_length_b     3.18565
_cell_length_c     12.06986
_cell_angle_alpha  90.00000
_cell_angle_beta   110.76147
_cell_angle_gamma  90.00000
_cell_volume       198.90532
_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 0.53663 0.00000 0.52319 1.00000
  In2 In 0.53663 0.50000 0.02319 1.00000
  In3 In 0.28698 0.00000 0.77762 1.00000
  In4 In 0.28698 0.50000 0.27762 1.00000
  Co1 Co 0.02365 0.00000 0.40544 1.00000
  Co2 Co 0.02365 0.50000 0.90544 1.00000
  Co3 Co 0.88279 0.00000 0.17885 1.00000
  Co4 Co 0.88279 0.50000 0.67885 1.00000
  P1 P 0.75927 0.00000 0.78107 1.00000
  P2 P 0.75927 0.50000 0.28107 1.00000
  P3 P 0.01483 0.00000 0.02750 1.00000
  P4 P 0.01483 0.50000 0.52750 1.00000
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