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CsSe2

Alexandria ALEX

Alex-ID: agm002017996 · Space group: P1 (#1)

Basic Information

Formula
CsSe2
Alex-ID
agm002017996
Elements
2
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
246.81
ų
Cell a
5.3186
Å
Cell b
6.9688
Å
Cell c
7.4370
Å
α angle
74.76
°
β angle
77.50
°
γ angle
69.54
°

Composition

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

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.7011
eV/atom
Corrected total energy
-19.8818
eV
Raw total energy
-19.8818
eV

Electronic Structure

Indirect band gap
1.0260
eV
Direct band gap
1.0260
eV
DOS at Fermi level
-0.0170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1563_spg1

Decomposition

CsSe2

Computed at

2021-11-13 05:37:15.456426

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: agm002017996).

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 agm002017996
data_agm002017996
_cell_length_a     5.31864
_cell_length_b     6.96879
_cell_length_c     7.43703
_cell_angle_alpha  74.76062
_cell_angle_beta   77.50350
_cell_angle_gamma  69.54431
_cell_volume       246.81125
_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 0.43477 0.58087 0.35915 1.00000
  Cs2 Cs 0.75805 0.97731 0.84243 1.00000
  Se1 Se 0.69245 0.03485 0.33332 1.00000
  Se2 Se 0.39810 0.52371 0.88205 1.00000
  Se3 Se 0.20950 0.14466 0.35114 1.00000
  Se4 Se 0.08675 0.33802 0.02809 1.00000
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