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RbHSe

Alexandria ALEX

Alex-ID: agm073874589 · Space group: P2_1/m (#11)

Basic Information

Formula
RbHSe
Alex-ID
agm073874589
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
540.17
ų
Cell a
5.4199
Å
Cell b
7.7458
Å
Cell c
12.9961
Å
α angle
81.92
°
β angle
89.75
°
γ angle
89.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHSe
Rb
6.00 · 33.3%
H
6.00 · 33.3%
Se
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.7408
eV/atom
Corrected total energy
-59.5217
eV
Raw total energy
-59.5217
eV

Electronic Structure

Indirect band gap
2.5823
eV
Direct band gap
2.5823
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14686_spg11

Decomposition

RbHSe

Computed at

2025-01-14 23:09:13

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: agm073874589).

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 agm073874589
data_agm073874589
_cell_length_a     5.41991
_cell_length_b     7.74585
_cell_length_c     12.99608
_cell_angle_alpha  81.92254
_cell_angle_beta   89.75388
_cell_angle_gamma  89.68889
_cell_volume       540.17454
_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 0.75112 0.25320 0.50377 1.00000
  Rb2 Rb 0.75051 0.91602 0.83326 1.00000
  Rb3 Rb 0.75110 0.58288 0.16679 1.00000
  Rb4 Rb 0.24903 0.74690 0.49618 1.00000
  Rb5 Rb 0.24928 0.41700 0.83308 1.00000
  Rb6 Rb 0.24944 0.08390 0.16674 1.00000
  H1 H 0.24710 0.93318 0.95473 1.00000
  H2 H 0.74686 0.10244 0.29006 1.00000
  H3 H 0.25364 0.89774 0.71007 1.00000
  H4 H 0.75154 0.06677 0.04554 1.00000
  H5 H 0.25390 0.23274 0.38159 1.00000
  H6 H 0.74587 0.76732 0.61843 1.00000
  Se1 Se 0.25102 0.74625 0.00124 1.00000
  Se2 Se 0.74933 0.91454 0.33449 1.00000
  Se3 Se 0.74932 0.58191 0.66781 1.00000
  Se4 Se 0.74907 0.25356 0.99870 1.00000
  Se5 Se 0.25101 0.41812 0.33213 1.00000
  Se6 Se 0.25086 0.08552 0.66539 1.00000
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