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Rb3Se4

Alexandria ALEX

Alex-ID: agm005534412 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Se4
Alex-ID
agm005534412
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.74
ų
Cell a
5.3482
Å
Cell b
4.5160
Å
Cell c
10.9078
Å
α angle
101.95
°
β angle
90.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Se4
Rb
3.00 · 42.9%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.7782
eV/atom
Corrected total energy
-22.3123
eV
Raw total energy
-22.3123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_404_spg12

Decomposition

RbSe Rb2Se3

Computed at

2023-05-27 21:30:10.554543

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: agm005534412).

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 agm005534412
data_agm005534412
_cell_length_a     5.34815
_cell_length_b     4.51602
_cell_length_c     10.90781
_cell_angle_alpha  101.94710
_cell_angle_beta   90.21839
_cell_angle_gamma  89.99999
_cell_volume       257.74115
_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
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.20848 0.17651 0.35301 1.00000
  Rb3 Rb 0.79152 0.82349 0.64699 1.00000
  Se1 Se 0.97071 0.56280 0.12560 1.00000
  Se2 Se 0.02929 0.43720 0.87440 1.00000
  Se3 Se 0.71430 0.65668 0.31336 1.00000
  Se4 Se 0.28570 0.34332 0.68664 1.00000
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