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Rb3H4Se

Alexandria ALEX

Alex-ID: agm006081663 · Space group: Imm2 (#44)

Basic Information

Formula
Rb3H4Se
Alex-ID
agm006081663
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
227.44
ų
Cell a
4.2397
Å
Cell b
7.1419
Å
Cell c
8.5669
Å
α angle
65.65
°
β angle
75.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3H4Se
Rb
3.00 · 37.5%
H
4.00 · 50.0%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.4144
eV/atom
Formation energy
-0.0881
eV/atom
Corrected total energy
-20.0571
eV
Raw total energy
-20.0571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_692_spg44

Decomposition

Rb2H2Se RbH7 RbH

Computed at

2023-07-10 09:43:56.268133

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: agm006081663).

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 agm006081663
data_agm006081663
_cell_length_a     4.23974
_cell_length_b     7.14190
_cell_length_c     8.56689
_cell_angle_alpha  65.64525
_cell_angle_beta   75.67636
_cell_angle_gamma  90.00064
_cell_volume       227.43812
_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 0.77324 0.77166 0.45343 1.00000
  Rb2 Rb 0.16569 0.16561 0.66869 1.00000
  Rb3 Rb 0.02423 0.52524 0.95170 1.00000
  H1 H 0.61730 0.39018 0.76554 1.00000
  H2 H 0.41009 0.75609 0.17973 1.00000
  H3 H 0.40901 0.06279 0.18167 1.00000
  H4 H 0.61750 0.84519 0.76534 1.00000
  Se1 Se 0.48295 0.98310 0.03403 1.00000
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