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RbH2Se9

Alexandria ALEX

Alex-ID: agm101179232 · Space group: P1 (#1)

Basic Information

Formula
RbH2Se9
Alex-ID
agm101179232
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
415.50
ų
Cell a
5.5176
Å
Cell b
8.9966
Å
Cell c
10.5310
Å
α angle
56.81
°
β angle
83.43
°
γ angle
72.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbH2Se9
Rb
1.00 · 8.3%
H
2.00 · 16.7%
Se
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.1592
eV/atom
Corrected total energy
-40.7729
eV
Raw total energy
-40.7729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_765_spg1

Decomposition

H2Se RbSe4 Se

Computed at

2025-05-23 14:32:03

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: agm101179232).

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 agm101179232
data_agm101179232
_cell_length_a     5.51756
_cell_length_b     8.99662
_cell_length_c     10.53098
_cell_angle_alpha  56.81469
_cell_angle_beta   83.42625
_cell_angle_gamma  72.15055
_cell_volume       415.50138
_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 0.89641 0.05346 0.09666 1.00000
  H1 H 0.11522 0.53228 0.43691 1.00000
  H2 H 0.02113 0.16657 0.45556 1.00000
  Se1 Se 0.54932 0.69882 0.32396 1.00000
  Se2 Se 0.92378 0.43460 0.52754 1.00000
  Se3 Se 0.11665 0.49112 0.97833 1.00000
  Se4 Se 0.38309 0.44303 0.80026 1.00000
  Se5 Se 0.29778 0.22404 0.76283 1.00000
  Se6 Se 0.35958 0.30459 0.21913 1.00000
  Se7 Se 0.47984 0.69742 0.10738 1.00000
  Se8 Se 0.19164 0.05550 0.39549 1.00000
  Se9 Se 0.66558 0.89855 0.89596 1.00000
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