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RbSe2

Alexandria ALEX

Alex-ID: agm094890952 · Space group: P1 (#1)

Basic Information

Formula
RbSe2
Alex-ID
agm094890952
Elements
2
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
243.53
ų
Cell a
5.4736
Å
Cell b
5.4712
Å
Cell c
8.5595
Å
α angle
101.74
°
β angle
102.89
°
γ angle
92.60
°

Composition

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

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.6662
eV/atom
Corrected total energy
-19.8946
eV
Raw total energy
-19.8946
eV

Electronic Structure

Indirect band gap
0.9793
eV
Direct band gap
1.2052
eV
DOS at Fermi level
-0.0132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_752_spg2

Decomposition

Rb2Se5 Rb2Se3

Computed at

2025-04-15 22:10:34

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: agm094890952).

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 agm094890952
data_agm094890952
_cell_length_a     5.47363
_cell_length_b     5.47117
_cell_length_c     8.55949
_cell_angle_alpha  101.74403
_cell_angle_beta   102.89288
_cell_angle_gamma  92.59612
_cell_volume       243.53161
_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 0.41543 0.48890 0.10563 1.00000
  Rb2 Rb 0.23960 0.64684 0.60031 1.00000
  Se1 Se 0.81297 0.14532 0.74530 1.00000
  Se2 Se 0.83439 0.58330 0.86190 1.00000
  Se3 Se 0.73141 0.07706 0.45002 1.00000
  Se4 Se 0.28902 0.05859 0.33567 1.00000
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