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Cs2CeSnSe4

Alexandria ALEX

Alex-ID: agm004765645 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Cs2CeSnSe4
Alex-ID
agm004765645
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
279.63
ų
Cell a
4.4093
Å
Cell b
8.6164
Å
Cell c
7.6859
Å
α angle
73.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CeSnSe4
Cs
2.00 · 25.0%
Ce
1.00 · 12.5%
Sn
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-1.2346
eV/atom
Corrected total energy
-35.4887
eV
Raw total energy
-35.4887
eV

Electronic Structure

Indirect band gap
0.2023
eV
Direct band gap
0.2093
eV
DOS at Fermi level
1.1690
Total magnetisation
0.0144
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CsSnSe2 Cs3Ce2SnSe6

Computed at

2023-01-29 09:33:46.617367

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: agm004765645).

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 agm004765645
data_agm004765645
_cell_length_a     4.40933
_cell_length_b     8.61635
_cell_length_c     7.68590
_cell_angle_alpha  73.26034
_cell_angle_beta   89.99976
_cell_angle_gamma  89.99971
_cell_volume       279.63138
_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 0.00000 0.00000 1.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.49999 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.00000 0.68550 0.75351 1.00000
  Se2 Se 1.00000 0.31450 0.24649 1.00000
  Se3 Se 0.50000 0.68418 0.28281 1.00000
  Se4 Se 0.50000 0.31582 0.71719 1.00000
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