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K2CrS2

Alexandria ALEX

Alex-ID: agm005962958 · Space group: Ibam (#72)

Basic Information

Formula
K2CrS2
Alex-ID
agm005962958
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
275.06
ų
Cell a
6.2274
Å
Cell b
7.1795
Å
Cell c
7.7736
Å
α angle
117.50
°
β angle
113.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CrS2
K
4.00 · 40.0%
Cr
2.00 · 20.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-1.1199
eV/atom
Corrected total energy
-51.3648
eV
Raw total energy
-48.7109
eV

Electronic Structure

Indirect band gap
0.0108
eV
Direct band gap
0.0138
eV
DOS at Fermi level
4.9766
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C2_1646_spg72

Decomposition

K4CrS4 Cr

Computed at

2023-08-04 10:57:47.139142

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: agm005962958).

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 agm005962958
data_agm005962958
_cell_length_a     6.22744
_cell_length_b     7.17954
_cell_length_c     7.77359
_cell_angle_alpha  117.50272
_cell_angle_beta   113.61264
_cell_angle_gamma  90.00000
_cell_volume       275.05624
_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 0.85156 0.70246 0.70313 1.00000
  K2 K 0.14844 0.29754 0.29687 1.00000
  K3 K 0.64844 0.99933 0.29687 1.00000
  K4 K 0.35156 0.00067 0.70313 1.00000
  Cr1 Cr 0.75000 0.50000 0.00000 1.00000
  Cr2 Cr 0.25000 0.50000 0.00000 1.00000
  S1 S 0.40497 0.60256 0.80995 1.00000
  S2 S 0.59503 0.39744 0.19006 1.00000
  S3 S 0.09503 0.79261 0.19005 1.00000
  S4 S 0.90497 0.20739 0.80995 1.00000
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