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Cs3RbSe2

Alexandria ALEX

Alex-ID: agm005609676 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Cs3RbSe2
Alex-ID
agm005609676
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
544.09
ų
Cell a
5.5450
Å
Cell b
8.9567
Å
Cell c
10.9552
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3RbSe2
Cs
6.00 · 50.0%
Rb
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-1.0364
eV/atom
Corrected total energy
-33.4723
eV
Raw total energy
-33.4723
eV

Electronic Structure

Indirect band gap
1.7577
eV
Direct band gap
1.7577
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Cs2Se Rb2Se

Computed at

2023-08-24 20:56:26.249164

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: agm005609676).

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 agm005609676
data_agm005609676
_cell_length_a     5.54502
_cell_length_b     8.95673
_cell_length_c     10.95521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       544.09327
_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 0.47943 0.92194 1.00000
  Cs2 Cs 0.00000 0.97943 0.07806 1.00000
  Cs3 Cs 0.50000 0.64465 0.17476 1.00000
  Cs4 Cs 0.50000 0.14465 0.82524 1.00000
  Cs5 Cs 0.00000 0.35663 0.33040 1.00000
  Cs6 Cs 0.00000 0.85663 0.66960 1.00000
  Rb1 Rb 0.50000 0.51345 0.59458 1.00000
  Rb2 Rb 0.50000 0.01345 0.40542 1.00000
  Se1 Se 0.50000 0.74201 0.85644 1.00000
  Se2 Se 0.50000 0.24201 0.14356 1.00000
  Se3 Se 0.00000 0.26383 0.64265 1.00000
  Se4 Se 0.00000 0.76383 0.35735 1.00000
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