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RbSe2

Alexandria ALEX

Alex-ID: agm079070592 · Space group: Cmc2_1 (#36)

Basic Information

Formula
RbSe2
Alex-ID
agm079070592
Elements
2
Sites
6
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
216.62
ų
Cell a
4.6559
Å
Cell b
7.1945
Å
Cell c
6.8720
Å
α angle
90.00
°
β angle
109.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSe2
Rb
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.6577
eV/atom
Corrected total energy
-19.8435
eV
Raw total energy
-19.8435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
3.2982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_749_spg63

Decomposition

Rb2Se5 Rb2Se3

Computed at

2025-04-15 21:58:36

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: agm079070592).

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 agm079070592
data_agm079070592
_cell_length_a     4.65595
_cell_length_b     7.19449
_cell_length_c     6.87197
_cell_angle_alpha  90.00000
_cell_angle_beta   109.77518
_cell_angle_gamma  90.00000
_cell_volume       216.61648
_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 0.12984 0.05751 0.26214 1.00000
  Rb2 Rb 0.87016 0.55751 0.73786 1.00000
  Se1 Se 0.15039 0.56066 0.29495 1.00000
  Se2 Se 0.84961 0.06066 0.70505 1.00000
  Se3 Se 0.40736 0.14407 0.82078 1.00000
  Se4 Se 0.59264 0.64407 0.17922 1.00000
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