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CoAsS

Alexandria ALEX

Alex-ID: agm005246733 · Space group: P2_1/c (#14)

Basic Information

Formula
CoAsS
Alex-ID
agm005246733
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
175.55
ų
Cell a
5.6103
Å
Cell b
5.5774
Å
Cell c
5.6157
Å
α angle
87.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAsS
Co
4.00 · 33.3%
As
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1983
eV/atom
Formation energy
-0.4620
eV/atom
Corrected total energy
-69.1474
eV
Raw total energy
-66.4936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0759
eV
DOS at Fermi level
3.5581
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC_14_spg198

Decomposition

CoAsS

Computed at

2023-05-06 10:59:03.875069

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: agm005246733).

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 agm005246733
data_agm005246733
_cell_length_a     5.61027
_cell_length_b     5.57744
_cell_length_c     5.61568
_cell_angle_alpha  87.50502
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.55332
_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 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  Co4 Co 0.00000 0.50000 0.50000 1.00000
  As1 As 0.12408 0.62340 0.87220 1.00000
  As2 As 0.87592 0.37660 0.12780 1.00000
  As3 As 0.37592 0.62340 0.37220 1.00000
  As4 As 0.62408 0.37660 0.62780 1.00000
  S1 S 0.38193 0.12635 0.11364 1.00000
  S2 S 0.61807 0.87365 0.88636 1.00000
  S3 S 0.88193 0.87365 0.38636 1.00000
  S4 S 0.11807 0.12635 0.61364 1.00000
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