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KCr3S5

Alexandria ALEX

Alex-ID: agm005268023 · Space group: C2/m (#12)

Basic Information

Formula
KCr3S5
Alex-ID
agm005268023
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.08
ų
Cell a
9.8412
Å
Cell b
9.8412
Å
Cell c
12.2278
Å
α angle
57.11
°
β angle
57.11
°
γ angle
20.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCr3S5
K
2.00 · 11.1%
Cr
6.00 · 33.3%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2059
eV/atom
Corrected total energy
-122.9251
eV
Raw total energy
-116.2904
eV

Electronic Structure

Indirect band gap
0.4122
eV
Direct band gap
0.5139
eV
DOS at Fermi level
-0.0460
Total magnetisation
18.0013
μB

Additional Information

Prototype ID

AB3C5_62_spg12

Decomposition

KCr3S5

Computed at

2023-05-07 20:25:54.037978

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: agm005268023).

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 agm005268023
data_agm005268023
_cell_length_a     9.84123
_cell_length_b     9.84123
_cell_length_c     12.22780
_cell_angle_alpha  57.10506
_cell_angle_beta   57.10506
_cell_angle_gamma  20.70305
_cell_volume       349.07729
_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 0.25378 0.25378 0.82522 1.00000
  K2 K 0.74622 0.74622 0.17478 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cr3 Cr 0.16361 0.16361 0.61163 1.00000
  Cr4 Cr 0.83639 0.83639 0.38837 1.00000
  Cr5 Cr 0.97811 0.97811 0.77574 1.00000
  Cr6 Cr 0.02189 0.02189 0.22426 1.00000
  S1 S 0.07219 0.07219 0.84782 1.00000
  S2 S 0.92781 0.92781 0.15218 1.00000
  S3 S 0.40368 0.40368 0.92575 1.00000
  S4 S 0.59632 0.59632 0.07425 1.00000
  S5 S 0.57234 0.57234 0.61110 1.00000
  S6 S 0.42766 0.42766 0.38890 1.00000
  S7 S 0.74273 0.74273 0.61696 1.00000
  S8 S 0.25727 0.25727 0.38304 1.00000
  S9 S 0.91731 0.91731 0.65261 1.00000
  S10 S 0.08269 0.08269 0.34739 1.00000
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