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CsSe2

Alexandria ALEX

Alex-ID: agm002017995 · Space group: C2/c (#15)

Basic Information

Formula
CsSe2
Alex-ID
agm002017995
Elements
2
Sites
6
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
226.92
ų
Cell a
5.1720
Å
Cell b
5.1849
Å
Cell c
8.9279
Å
α angle
103.02
°
β angle
103.04
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSe2
Cs
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7175
eV/atom
Corrected total energy
-19.9805
eV
Raw total energy
-19.9805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
0.6090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_232_spg141

Decomposition

CsSe2

Computed at

2021-11-13 05:37:55.043864

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: agm002017995).

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 agm002017995
data_agm002017995
_cell_length_a     5.17199
_cell_length_b     5.18487
_cell_length_c     8.92791
_cell_angle_alpha  103.02060
_cell_angle_beta   103.03713
_cell_angle_gamma  89.96981
_cell_volume       226.92486
_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 0.91274 0.08679 0.25037 1.00000
  Cs2 Cs 0.08726 0.91321 0.74963 1.00000
  Se1 Se 0.48981 0.63760 0.40307 1.00000
  Se2 Se 0.51019 0.36240 0.59693 1.00000
  Se3 Se 0.36049 0.50809 0.09592 1.00000
  Se4 Se 0.63951 0.49191 0.90408 1.00000
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