Navigation

HEAS Data Platform · Materials Science Database

Al(CoS2)2

Alexandria ALEX

Alex-ID: agm005232074 · Space group: Imma (#74)

Basic Information

Formula
Al(CoS2)2
Alex-ID
agm005232074
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
219.32
ų
Cell a
6.7451
Å
Cell b
6.7451
Å
Cell c
6.7451
Å
α angle
120.26
°
β angle
118.23
°
γ angle
91.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(CoS2)2
Al
2.00 · 14.3%
Co
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2057
eV/atom
Formation energy
-0.8309
eV/atom
Corrected total energy
-80.6389
eV
Raw total energy
-75.3312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.8256
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

Co9S8 Co3S4 Al2S3

Computed at

2023-05-06 14:39:53.790209

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: agm005232074).

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 agm005232074
data_agm005232074
_cell_length_a     6.74508
_cell_length_b     6.74508
_cell_length_c     6.74508
_cell_angle_alpha  120.26042
_cell_angle_beta   118.23362
_cell_angle_gamma  91.31799
_cell_volume       219.31674
_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
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.00000 1.00000
  Co4 Co 0.00000 0.50000 0.50000 1.00000
  S1 S 0.72224 0.25396 0.46828 1.00000
  S2 S 0.73693 0.72262 0.48568 1.00000
  S3 S 0.28567 0.25396 0.03172 1.00000
  S4 S 0.26307 0.74875 0.98568 1.00000
  S5 S 0.71433 0.74604 0.96828 1.00000
  S6 S 0.26307 0.27738 0.51432 1.00000
  S7 S 0.73693 0.25125 0.01432 1.00000
  S8 S 0.27776 0.74604 0.53172 1.00000
Get direct link