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K3Cr2SnSe6

Alexandria ALEX

Alex-ID: agm004635182 · Space group: C2/m (#12)

Basic Information

Formula
K3Cr2SnSe6
Alex-ID
agm004635182
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.94
ų
Cell a
6.9025
Å
Cell b
6.9025
Å
Cell c
7.8177
Å
α angle
98.54
°
β angle
98.54
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Cr2SnSe6
K
3.00 · 25.0%
Cr
2.00 · 16.7%
Sn
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.7949
eV/atom
Corrected total energy
-57.0383
eV
Raw total energy
-57.0383
eV

Electronic Structure

Indirect band gap
0.3811
eV
Direct band gap
0.5040
eV
DOS at Fermi level
0.1227
Total magnetisation
4.9925
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

K3(CrSe2)5 K3Cr11Se18 K3SnSe3 K4(SnSe2)3

Computed at

2022-06-27 13:40:53.402743

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: agm004635182).

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 agm004635182
data_agm004635182
_cell_length_a     6.90247
_cell_length_b     6.90247
_cell_length_c     7.81766
_cell_angle_alpha  98.54173
_cell_angle_beta   98.54173
_cell_angle_gamma  120.01920
_cell_volume       307.93556
_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 0.15944 0.84056 0.50000 1.00000
  K2 K 0.84056 0.15944 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.33286 0.66714 0.00000 1.00000
  Cr2 Cr 0.66714 0.33286 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93825 0.57551 0.81599 1.00000
  Se2 Se 0.69868 0.69868 0.18244 1.00000
  Se3 Se 0.06175 0.42449 0.18401 1.00000
  Se4 Se 0.57551 0.93825 0.81599 1.00000
  Se5 Se 0.30132 0.30132 0.81756 1.00000
  Se6 Se 0.42449 0.06175 0.18401 1.00000
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