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K3Pa(SnSe3)2

Alexandria ALEX

Alex-ID: agm004635200 · Space group: C2/m (#12)

Basic Information

Formula
K3Pa(SnSe3)2
Alex-ID
agm004635200
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.22
ų
Cell a
7.5710
Å
Cell b
7.5710
Å
Cell c
7.9302
Å
α angle
99.17
°
β angle
99.17
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pa(SnSe3)2
K
3.00 · 25.0%
Pa
1.00 · 8.3%
Sn
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1074
eV/atom
Corrected total energy
-55.0438
eV
Raw total energy
-55.0438
eV

Electronic Structure

Indirect band gap
1.0599
eV
Direct band gap
1.0789
eV
DOS at Fermi level
-0.0142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

K3Pa(SnSe3)2

Computed at

2022-06-27 14:07:47.271369

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: agm004635200).

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 agm004635200
data_agm004635200
_cell_length_a     7.57098
_cell_length_b     7.57098
_cell_length_c     7.93020
_cell_angle_alpha  99.16989
_cell_angle_beta   99.16989
_cell_angle_gamma  119.97805
_cell_volume       373.22405
_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 0.17365 0.82635 0.50000 1.00000
  K2 K 0.82635 0.17365 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.33456 0.66544 0.00000 1.00000
  Sn2 Sn 0.66544 0.33456 0.00000 1.00000
  Se1 Se 0.93168 0.62119 0.79501 1.00000
  Se2 Se 0.75906 0.75906 0.20592 1.00000
  Se3 Se 0.06832 0.37881 0.20499 1.00000
  Se4 Se 0.62119 0.93168 0.79501 1.00000
  Se5 Se 0.24094 0.24094 0.79408 1.00000
  Se6 Se 0.37881 0.06832 0.20499 1.00000
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