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RbHSeOF4

Alexandria ALEX

Alex-ID: agm006337782 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbHSeOF4
Alex-ID
agm006337782
Elements
5
Sites
32
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
532.86
ų
Cell a
8.4368
Å
Cell b
8.4368
Å
Cell c
13.9041
Å
α angle
81.44
°
β angle
98.56
°
γ angle
146.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHSeOF4
Rb
4.00 · 12.5%
H
4.00 · 12.5%
Se
4.00 · 12.5%
O
4.00 · 12.5%
F
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1936
eV/atom
Corrected total energy
-143.5477
eV
Raw total energy
-140.7386
eV

Electronic Structure

Indirect band gap
5.0862
eV
Direct band gap
5.1919
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE4_8_spg15

Decomposition

RbHSeOF4

Computed at

2024-12-24 13:44:38

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: agm006337782).

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 agm006337782
data_agm006337782
_cell_length_a     8.43679
_cell_length_b     8.43679
_cell_length_c     13.90413
_cell_angle_alpha  81.44483
_cell_angle_beta   98.55517
_cell_angle_gamma  146.97436
_cell_volume       532.86145
_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 0.47044 0.75390 0.13653 1.00000
  Rb2 Rb 0.24610 0.52956 0.63653 1.00000
  Rb3 Rb 0.75390 0.47044 0.36347 1.00000
  Rb4 Rb 0.52956 0.24610 0.86347 1.00000
  H1 H 0.42322 0.78878 0.38627 1.00000
  H2 H 0.21122 0.57678 0.88627 1.00000
  H3 H 0.57678 0.21122 0.61373 1.00000
  H4 H 0.78878 0.42322 0.11373 1.00000
  Se1 Se 0.10290 0.89965 0.11152 1.00000
  Se2 Se 0.10035 0.89710 0.61152 1.00000
  Se3 Se 0.89965 0.10290 0.38848 1.00000
  Se4 Se 0.89710 0.10035 0.88848 1.00000
  O1 O 0.60947 0.99401 0.35697 1.00000
  O2 O 0.00599 0.39053 0.85697 1.00000
  O3 O 0.99401 0.60947 0.14303 1.00000
  O4 O 0.39053 0.00599 0.64303 1.00000
  F1 F 0.12681 0.49140 0.42224 1.00000
  F2 F 0.50860 0.87319 0.92224 1.00000
  F3 F 0.00441 0.23851 0.25582 1.00000
  F4 F 0.76149 0.99559 0.75582 1.00000
  F5 F 0.77393 0.95709 0.52083 1.00000
  F6 F 0.04291 0.22607 0.02083 1.00000
  F7 F 0.66631 0.73899 0.35747 1.00000
  F8 F 0.26101 0.33369 0.85747 1.00000
  F9 F 0.22607 0.04291 0.47917 1.00000
  F10 F 0.95709 0.77393 0.97917 1.00000
  F11 F 0.73899 0.66631 0.14253 1.00000
  F12 F 0.33369 0.26101 0.64253 1.00000
  F13 F 0.23851 0.00441 0.24418 1.00000
  F14 F 0.99559 0.76149 0.74418 1.00000
  F15 F 0.87319 0.50860 0.57776 1.00000
  F16 F 0.49140 0.12681 0.07776 1.00000
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