Navigation

HEAS Data Platform · Materials Science Database

CsRb3Se2

Alexandria ALEX

Alex-ID: agm071778596 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
CsRb3Se2
Alex-ID
agm071778596
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
295.93
ų
Cell a
7.9852
Å
Cell b
7.9852
Å
Cell c
4.7205
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb3Se2
Cs
1.00 · 16.7%
Rb
3.00 · 50.0%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1881
eV/atom
Formation energy
-0.8742
eV/atom
Corrected total energy
-15.9858
eV
Raw total energy
-15.9858
eV

Electronic Structure

Indirect band gap
0.0571
eV
Direct band gap
0.0571
eV
DOS at Fermi level
0.4011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4683_spg1

Decomposition

Cs2Se Rb2Se

Computed at

2025-04-13 19:50:03

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: agm071778596).

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 agm071778596
data_agm071778596
_cell_length_a     7.98522
_cell_length_b     7.98522
_cell_length_c     4.72047
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.52401
_cell_volume       295.93146
_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 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.21487 0.78513 0.50000 1.00000
  Se2 Se 0.78513 0.21487 0.50000 1.00000
Get direct link