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CsRb3Se2

Alexandria ALEX

Alex-ID: agm005609684 · Space group: Pmc2_1 (#26)

Basic Information

Formula
CsRb3Se2
Alex-ID
agm005609684
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
497.99
ų
Cell a
5.3784
Å
Cell b
8.8671
Å
Cell c
10.4420
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb3Se2
Cs
2.00 · 16.7%
Rb
6.00 · 50.0%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-1.0461
eV/atom
Corrected total energy
-34.0335
eV
Raw total energy
-34.0335
eV

Electronic Structure

Indirect band gap
1.7744
eV
Direct band gap
1.7744
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Cs2Se Rb2Se

Computed at

2023-08-29 21:48:29.187418

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: agm005609684).

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 agm005609684
data_agm005609684
_cell_length_a     5.37842
_cell_length_b     8.86711
_cell_length_c     10.44201
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       497.99006
_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 0.50000 0.52537 0.57509 1.00000
  Cs2 Cs 0.50000 0.02537 0.42491 1.00000
  Rb1 Rb 0.00000 0.47652 0.92018 1.00000
  Rb2 Rb 0.00000 0.97652 0.07982 1.00000
  Rb3 Rb 0.50000 0.64473 0.17433 1.00000
  Rb4 Rb 0.50000 0.14473 0.82567 1.00000
  Rb5 Rb 0.00000 0.35378 0.32166 1.00000
  Rb6 Rb 0.00000 0.85378 0.67834 1.00000
  Se1 Se 0.50000 0.75524 0.86466 1.00000
  Se2 Se 0.50000 0.25524 0.13534 1.00000
  Se3 Se 0.00000 0.24436 0.64069 1.00000
  Se4 Se 0.00000 0.74436 0.35931 1.00000
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