Navigation

HEAS Data Platform · Materials Science Database

CoAsS

Alexandria ALEX

Alex-ID: agm005255292 · Space group: Pca2_1 (#29)

Basic Information

Formula
CoAsS
Alex-ID
agm005255292
Elements
3
Sites
12
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
220.05
ų
Cell a
4.8465
Å
Cell b
6.3434
Å
Cell c
7.1577
Å
α angle
90.00
°
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
0.2921
eV/atom
Formation energy
-0.3683
eV/atom
Corrected total energy
-68.0226
eV
Raw total energy
-65.3688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0555
eV
DOS at Fermi level
8.2422
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_7279_spg29

Decomposition

CoAsS

Computed at

2023-05-06 11:01:15.433882

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: agm005255292).

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 agm005255292
data_agm005255292
_cell_length_a     4.84650
_cell_length_b     6.34339
_cell_length_c     7.15770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.05089
_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 0.01721 0.55369 0.57547 1.00000
  Co2 Co 0.98279 0.44631 0.07547 1.00000
  Co3 Co 0.48279 0.55369 0.07547 1.00000
  Co4 Co 0.51721 0.44631 0.57547 1.00000
  As1 As 0.68383 0.29334 0.85802 1.00000
  As2 As 0.31617 0.70666 0.35802 1.00000
  As3 As 0.18383 0.70666 0.85802 1.00000
  As4 As 0.81617 0.29334 0.35802 1.00000
  S1 S 0.82246 0.76971 0.07848 1.00000
  S2 S 0.67754 0.76971 0.57848 1.00000
  S3 S 0.32246 0.23029 0.07848 1.00000
  S4 S 0.17754 0.23029 0.57848 1.00000
Get direct link