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Rb2H5Se2

Alexandria ALEX

Alex-ID: agm006994879 · Space group: P-1 (#2)

Basic Information

Formula
Rb2H5Se2
Alex-ID
agm006994879
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
194.01
ų
Cell a
4.8000
Å
Cell b
5.1282
Å
Cell c
8.0766
Å
α angle
88.25
°
β angle
77.52
°
γ angle
90.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2H5Se2
Rb
2.00 · 22.2%
H
5.00 · 55.6%
Se
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
-0.4006
eV/atom
Corrected total energy
-28.7206
eV
Raw total energy
-28.7206
eV

Electronic Structure

Indirect band gap
0.0448
eV
Direct band gap
0.5250
eV
DOS at Fermi level
0.9096
Total magnetisation
0.9683
μB

Additional Information

Prototype ID

A2B2C5_233_spg12

Decomposition

RbH4Se RbHSe

Computed at

2024-01-27 21:24:11.698679

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: agm006994879).

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 agm006994879
data_agm006994879
_cell_length_a     4.79997
_cell_length_b     5.12825
_cell_length_c     8.07661
_cell_angle_alpha  88.24964
_cell_angle_beta   77.52188
_cell_angle_gamma  90.23981
_cell_volume       194.01057
_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 0.43061 0.75432 0.20168 1.00000
  Rb2 Rb 0.56939 0.24568 0.79832 1.00000
  H1 H 0.01263 0.96473 0.54002 1.00000
  H2 H 0.98737 0.03527 0.45998 1.00000
  H3 H 0.98617 0.46737 0.46069 1.00000
  H4 H 0.01383 0.53263 0.53931 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.05497 0.72632 0.86259 1.00000
  Se2 Se 0.94503 0.27368 0.13741 1.00000
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