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K3Ce2SnSe6

Alexandria ALEX

Alex-ID: agm004635191 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K3Ce2SnSe6
Alex-ID
agm004635191
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.25
ų
Cell a
7.5734
Å
Cell b
7.5734
Å
Cell c
8.0015
Å
α angle
99.07
°
β angle
99.07
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ce2SnSe6
K
3.00 · 25.0%
Ce
2.00 · 16.7%
Sn
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4289
eV/atom
Corrected total energy
-57.2673
eV
Raw total energy
-57.2673
eV

Electronic Structure

Indirect band gap
0.0134
eV
Direct band gap
0.0152
eV
DOS at Fermi level
6.3812
Total magnetisation
1.0195
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

K3Ce2SnSe6

Computed at

2022-07-24 19:34:09.562577

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: agm004635191).

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 agm004635191
data_agm004635191
_cell_length_a     7.57341
_cell_length_b     7.57341
_cell_length_c     8.00146
_cell_angle_alpha  99.06935
_cell_angle_beta   99.06935
_cell_angle_gamma  119.98451
_cell_volume       377.25049
_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 0.16214 0.83786 0.50000 1.00000
  K2 K 0.83786 0.16214 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.33293 0.66707 0.00000 1.00000
  Ce2 Ce 0.66707 0.33293 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93085 0.58595 0.79276 1.00000
  Se2 Se 0.72385 0.72385 0.20650 1.00000
  Se3 Se 0.06915 0.41405 0.20724 1.00000
  Se4 Se 0.58595 0.93085 0.79276 1.00000
  Se5 Se 0.27615 0.27615 0.79350 1.00000
  Se6 Se 0.41405 0.06915 0.20724 1.00000
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