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K(CrS2)2

Alexandria ALEX

Alex-ID: agm005285405 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
K(CrS2)2
Alex-ID
agm005285405
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
630.37
ų
Cell a
5.9717
Å
Cell b
6.8925
Å
Cell c
15.3150
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(CrS2)2
K
4.00 · 14.3%
Cr
8.00 · 28.6%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.2215
eV/atom
Corrected total energy
-181.6379
eV
Raw total energy
-171.0226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
25.9779
Total magnetisation
20.0083
μB

Additional Information

Prototype ID

AB2C4_51_spg1

Decomposition

K3(CrS2)5 CrS2

Computed at

2022-12-13 03:15:02.760330

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: agm005285405).

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 agm005285405
data_agm005285405
_cell_length_a     5.97171
_cell_length_b     6.89252
_cell_length_c     15.31502
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       630.36735
_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 0.36010 0.00000 0.00000 1.00000
  K2 K 0.63990 0.50000 0.50000 1.00000
  K3 K 0.02493 0.00000 0.50000 1.00000
  K4 K 0.97507 0.50000 0.00000 1.00000
  Cr1 Cr 0.00265 0.00000 0.24998 1.00000
  Cr2 Cr 0.00265 0.00000 0.75002 1.00000
  Cr3 Cr 0.99735 0.50000 0.25002 1.00000
  Cr4 Cr 0.99735 0.50000 0.74998 1.00000
  Cr5 Cr 0.50000 0.25000 0.25000 1.00000
  Cr6 Cr 0.50000 0.75000 0.75000 1.00000
  Cr7 Cr 0.50000 0.75000 0.25000 1.00000
  Cr8 Cr 0.50000 0.25000 0.75000 1.00000
  S1 S 0.83371 0.25000 0.33672 1.00000
  S2 S 0.83371 0.75000 0.66328 1.00000
  S3 S 0.16629 0.75000 0.16328 1.00000
  S4 S 0.16629 0.25000 0.83672 1.00000
  S5 S 0.16629 0.25000 0.16328 1.00000
  S6 S 0.16629 0.75000 0.83672 1.00000
  S7 S 0.83371 0.75000 0.33672 1.00000
  S8 S 0.83371 0.25000 0.66328 1.00000
  S9 S 0.67102 0.00000 0.16444 1.00000
  S10 S 0.67102 0.00000 0.83556 1.00000
  S11 S 0.32898 0.50000 0.33556 1.00000
  S12 S 0.32898 0.50000 0.66444 1.00000
  S13 S 0.33686 0.00000 0.33595 1.00000
  S14 S 0.33686 0.00000 0.66405 1.00000
  S15 S 0.66314 0.50000 0.16405 1.00000
  S16 S 0.66314 0.50000 0.83595 1.00000
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