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Cs3Pa(SnSe3)2

Alexandria ALEX

Alex-ID: agm004635179 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Pa(SnSe3)2
Alex-ID
agm004635179
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
418.59
ų
Cell a
7.6706
Å
Cell b
7.6706
Å
Cell c
8.5899
Å
α angle
98.51
°
β angle
98.51
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Pa(SnSe3)2
Cs
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
-1.0865
eV/atom
Corrected total energy
-54.0553
eV
Raw total energy
-54.0553
eV

Electronic Structure

Indirect band gap
1.0989
eV
Direct band gap
1.1164
eV
DOS at Fermi level
-0.0090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Cs3Pa(SnSe3)2

Computed at

2022-06-29 13:23:46.671435

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: agm004635179).

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 agm004635179
data_agm004635179
_cell_length_a     7.67062
_cell_length_b     7.67062
_cell_length_c     8.58990
_cell_angle_alpha  98.50866
_cell_angle_beta   98.50866
_cell_angle_gamma  119.89880
_cell_volume       418.58616
_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
  Cs1 Cs 0.17516 0.82484 0.50000 1.00000
  Cs2 Cs 0.82484 0.17516 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.33427 0.66573 0.00000 1.00000
  Sn2 Sn 0.66573 0.33427 0.00000 1.00000
  Se1 Se 0.93875 0.62966 0.81555 1.00000
  Se2 Se 0.75463 0.75463 0.18795 1.00000
  Se3 Se 0.06125 0.37034 0.18445 1.00000
  Se4 Se 0.62966 0.93875 0.81555 1.00000
  Se5 Se 0.24537 0.24537 0.81205 1.00000
  Se6 Se 0.37034 0.06125 0.18445 1.00000
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