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CsSnSe3

Alexandria ALEX

Alex-ID: agm003705495 · Space group: Cmcm (#63)

Basic Information

Formula
CsSnSe3
Alex-ID
agm003705495
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
384.67
ų
Cell a
3.7827
Å
Cell b
9.7170
Å
Cell c
10.6637
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSnSe3
Cs
2.00 · 20.0%
Sn
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2086
eV/atom
Formation energy
-0.4865
eV/atom
Corrected total energy
-35.5270
eV
Raw total energy
-35.5270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0641
eV
DOS at Fermi level
6.3469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1841_spg11

Decomposition

CsSnSe3

Computed at

2022-04-17 21:54:25.684787

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: agm003705495).

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 agm003705495
data_agm003705495
_cell_length_a     3.78274
_cell_length_b     9.71700
_cell_length_c     10.66367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.07261
_cell_volume       384.66705
_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 0.93383 0.36606 0.75000 1.00000
  Cs2 Cs 0.06617 0.63394 0.25000 1.00000
  Sn1 Sn 0.65492 0.81856 0.75000 1.00000
  Sn2 Sn 0.34508 0.18144 0.25000 1.00000
  Se1 Se 0.42751 0.34979 0.06356 1.00000
  Se2 Se 0.57249 0.65021 0.93644 1.00000
  Se3 Se 0.42751 0.34979 0.43644 1.00000
  Se4 Se 0.57249 0.65021 0.56356 1.00000
  Se5 Se 0.24538 0.00173 0.75000 1.00000
  Se6 Se 0.75462 0.99827 0.25000 1.00000
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