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CoAs

Alexandria ALEX

Alex-ID: agm005436027 · Space group: Cm (#8)

Basic Information

Formula
CoAs
Alex-ID
agm005436027
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
83.32
ų
Cell a
4.2686
Å
Cell b
4.2686
Å
Cell c
6.7606
Å
α angle
72.35
°
β angle
72.35
°
γ angle
45.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAs
Co
3.00 · 50.0%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1783
eV/atom
Formation energy
-0.1144
eV/atom
Corrected total energy
-36.0061
eV
Raw total energy
-36.0061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
3.4359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_30_spg8

Decomposition

CoAs

Computed at

2023-03-20 14:50:57.694196

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: agm005436027).

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 agm005436027
data_agm005436027
_cell_length_a     4.26861
_cell_length_b     4.26861
_cell_length_c     6.76063
_cell_angle_alpha  72.35339
_cell_angle_beta   72.35339
_cell_angle_gamma  45.74518
_cell_volume       83.31856
_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 0.28587 0.28587 0.26852 1.00000
  Co2 Co 0.04698 0.04698 0.64659 1.00000
  Co3 Co 0.25516 0.25516 0.89272 1.00000
  As1 As 0.93374 0.93374 0.02290 1.00000
  As2 As 0.75444 0.75444 0.64710 1.00000
  As3 As 0.55713 0.55713 0.35549 1.00000
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