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K3Zr3CrS8

Alexandria ALEX

Alex-ID: agm004696751 · Space group: R-3m (#166)

Basic Information

Formula
K3Zr3CrS8
Alex-ID
agm004696751
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
357.89
ų
Cell a
7.3845
Å
Cell b
7.3876
Å
Cell c
8.6936
Å
α angle
115.12
°
β angle
89.99
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Zr3CrS8
K
3.00 · 20.0%
Zr
3.00 · 20.0%
Cr
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-1.7374
eV/atom
Corrected total energy
-97.6546
eV
Raw total energy
-92.3469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
6.9945
Total magnetisation
2.9061
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

K3Cr11S18 K2ZrS3 K(ZrS2)2 Cr

Computed at

2023-02-20 03:35:59.297614

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: agm004696751).

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 agm004696751
data_agm004696751
_cell_length_a     7.38445
_cell_length_b     7.38759
_cell_length_c     8.69358
_cell_angle_alpha  115.12304
_cell_angle_beta   89.99254
_cell_angle_gamma  120.02305
_cell_volume       357.88919
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  S1 S 0.26637 0.53251 0.29914 1.00000
  S2 S 0.73363 0.46749 0.70086 1.00000
  S3 S 0.77670 0.55343 0.31139 1.00000
  S4 S 0.22330 0.44657 0.68861 1.00000
  S5 S 0.77669 0.03420 0.31102 1.00000
  S6 S 0.22331 0.96580 0.68898 1.00000
  S7 S 0.25750 0.03432 0.31128 1.00000
  S8 S 0.74250 0.96568 0.68872 1.00000
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