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K2Al(CrS3)2

Alexandria ALEX

Alex-ID: agm004587232 · Space group: C2/m (#12)

Basic Information

Formula
K2Al(CrS3)2
Alex-ID
agm004587232
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.84
ų
Cell a
6.0418
Å
Cell b
6.0418
Å
Cell c
7.7151
Å
α angle
97.19
°
β angle
97.19
°
γ angle
118.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Al(CrS3)2
K
2.00 · 18.2%
Al
1.00 · 9.1%
Cr
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-1.2997
eV/atom
Corrected total energy
-64.2579
eV
Raw total energy
-60.2771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
6.5685
Total magnetisation
5.0119
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K3(CrS2)5 KAlS2 CrS2

Computed at

2022-06-23 04:52:07.181190

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: agm004587232).

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 agm004587232
data_agm004587232
_cell_length_a     6.04183
_cell_length_b     6.04183
_cell_length_c     7.71514
_cell_angle_alpha  97.19014
_cell_angle_beta   97.19014
_cell_angle_gamma  118.94824
_cell_volume       238.84364
_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
  K1 K 0.82724 0.17276 0.00000 1.00000
  K2 K 0.17276 0.82724 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.34034 0.65966 0.50000 1.00000
  Cr2 Cr 0.65966 0.34034 0.50000 1.00000
  S1 S 0.72245 0.72245 0.68349 1.00000
  S2 S 0.05384 0.38931 0.67208 1.00000
  S3 S 0.27755 0.27755 0.31651 1.00000
  S4 S 0.38931 0.05384 0.67208 1.00000
  S5 S 0.94616 0.61069 0.32792 1.00000
  S6 S 0.61069 0.94616 0.32792 1.00000
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