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K2(CrS2)3

Alexandria ALEX

Alex-ID: agm005603249 · Space group: C2/m (#12)

Basic Information

Formula
K2(CrS2)3
Alex-ID
agm005603249
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.58
ų
Cell a
6.1124
Å
Cell b
6.1106
Å
Cell c
7.6502
Å
α angle
82.38
°
β angle
74.63
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(CrS2)3
K
2.00 · 18.2%
Cr
3.00 · 27.3%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.2338
eV/atom
Corrected total energy
-69.4112
eV
Raw total energy
-65.4304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
9.7281
Total magnetisation
7.9944
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

K3(CrS2)5 KCrS2

Computed at

2023-06-12 23:58:39.352108

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: agm005603249).

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 agm005603249
data_agm005603249
_cell_length_a     6.11243
_cell_length_b     6.11063
_cell_length_c     7.65018
_cell_angle_alpha  82.38086
_cell_angle_beta   74.62729
_cell_angle_gamma  59.99029
_cell_volume       238.58147
_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 0.16697 0.66605 0.50000 1.00000
  K2 K 0.83303 0.33395 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.33400 0.33199 0.00000 1.00000
  Cr3 Cr 0.66600 0.66801 1.00000 1.00000
  S1 S 0.39110 0.66790 0.82615 1.00000
  S2 S 0.72364 1.00000 0.82448 1.00000
  S3 S 0.05900 0.33210 0.82615 1.00000
  S4 S 0.27636 0.00000 0.17552 1.00000
  S5 S 0.60890 0.33210 0.17385 1.00000
  S6 S 0.94100 0.66790 0.17385 1.00000
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