Navigation

HEAS Data Platform · Materials Science Database

RbHS2(O3F)2

Alexandria ALEX

Alex-ID: agm006313360 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbHS2(O3F)2
Alex-ID
agm006313360
Elements
5
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
387.91
ų
Cell a
7.7461
Å
Cell b
7.7461
Å
Cell c
9.3465
Å
α angle
58.05
°
β angle
121.95
°
γ angle
118.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHS2(O3F)2
Rb
2.00 · 8.3%
H
2.00 · 8.3%
S
4.00 · 16.7%
O
12.00 · 50.0%
F
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1345
eV/atom
Corrected total energy
-141.3341
eV
Raw total energy
-130.2527
eV

Electronic Structure

Indirect band gap
5.5551
eV
Direct band gap
5.5861
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E6_14_spg15

Decomposition

RbHS2(O3F)2

Computed at

2025-01-26 04:24:15

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: agm006313360).

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 agm006313360
data_agm006313360
_cell_length_a     7.74610
_cell_length_b     7.74610
_cell_length_c     9.34646
_cell_angle_alpha  58.05091
_cell_angle_beta   121.94909
_cell_angle_gamma  118.67633
_cell_volume       387.90589
_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 0.91038 0.91038 0.75000 1.00000
  Rb2 Rb 0.08962 0.08962 0.25000 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
  S1 S 0.51729 0.16132 0.71461 1.00000
  S2 S 0.16132 0.51729 0.78539 1.00000
  S3 S 0.48271 0.83868 0.28539 1.00000
  S4 S 0.83868 0.48271 0.21461 1.00000
  O1 O 0.29042 0.12214 0.63683 1.00000
  O2 O 0.12214 0.29042 0.86317 1.00000
  O3 O 0.70958 0.87786 0.36317 1.00000
  O4 O 0.87786 0.70958 0.13683 1.00000
  O5 O 0.61583 0.15072 0.62677 1.00000
  O6 O 0.15072 0.61583 0.87323 1.00000
  O7 O 0.38417 0.84928 0.37323 1.00000
  O8 O 0.84928 0.38417 0.12677 1.00000
  O9 O 0.60405 0.04946 0.91650 1.00000
  O10 O 0.04946 0.60405 0.58350 1.00000
  O11 O 0.39595 0.95054 0.08350 1.00000
  O12 O 0.95054 0.39595 0.41650 1.00000
  F1 F 0.60844 0.40430 0.69833 1.00000
  F2 F 0.40430 0.60844 0.80167 1.00000
  F3 F 0.39156 0.59570 0.30167 1.00000
  F4 F 0.59570 0.39156 0.19833 1.00000
Get direct link