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Cs3SeCl

Alexandria ALEX

Alex-ID: agm005753669 · Space group: Imma (#74)

Basic Information

Formula
Cs3SeCl
Alex-ID
agm005753669
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
488.96
ų
Cell a
6.7869
Å
Cell b
9.2990
Å
Cell c
9.2990
Å
α angle
68.14
°
β angle
68.60
°
γ angle
68.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3SeCl
Cs
6.00 · 60.0%
Se
2.00 · 20.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-1.4539
eV/atom
Corrected total energy
-29.1667
eV
Raw total energy
-29.1667
eV

Electronic Structure

Indirect band gap
1.5386
eV
Direct band gap
1.5386
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6898_spg74

Decomposition

Cs2Se CsCl

Computed at

2023-07-03 09:28:40.638033

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: agm005753669).

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 agm005753669
data_agm005753669
_cell_length_a     6.78686
_cell_length_b     9.29899
_cell_length_c     9.29899
_cell_angle_alpha  68.13561
_cell_angle_beta   68.59707
_cell_angle_gamma  68.59707
_cell_volume       488.95610
_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 0.94743 0.39315 0.71200 1.00000
  Cs2 Cs 0.55257 0.78800 0.10685 1.00000
  Cs3 Cs 0.44743 0.21200 0.89315 1.00000
  Cs4 Cs 0.05257 0.60685 0.28800 1.00000
  Cs5 Cs 0.25000 0.85642 0.64358 1.00000
  Cs6 Cs 0.75000 0.14358 0.35642 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.75000 0.79286 0.70714 1.00000
  Cl2 Cl 0.25000 0.20714 0.29286 1.00000
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