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RhS4F

Alexandria ALEX

Alex-ID: agm005923908 · Space group: P-1 (#2)

Basic Information

Formula
RhS4F
Alex-ID
agm005923908
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
275.76
ų
Cell a
6.7778
Å
Cell b
7.1926
Å
Cell c
6.9593
Å
α angle
119.52
°
β angle
103.92
°
γ angle
96.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhS4F
Rh
2.00 · 16.7%
S
8.00 · 66.7%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2116
eV/atom
Formation energy
-0.8377
eV/atom
Corrected total energy
-60.6164
eV
Raw total energy
-55.3087
eV

Electronic Structure

Indirect band gap
0.9101
eV
Direct band gap
0.9786
eV
DOS at Fermi level
-0.0428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_707_spg2

Decomposition

SF Rh3S8 S5F

Computed at

2023-07-28 10:07:22.441849

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: agm005923908).

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 agm005923908
data_agm005923908
_cell_length_a     6.77784
_cell_length_b     7.19263
_cell_length_c     6.95928
_cell_angle_alpha  119.52032
_cell_angle_beta   103.91954
_cell_angle_gamma  96.37979
_cell_volume       275.76016
_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
  Rh1 Rh 0.77603 0.04521 0.99744 1.00000
  Rh2 Rh 0.22394 0.95479 0.00256 1.00000
  S1 S 0.13061 0.30429 0.18670 1.00000
  S2 S 0.98655 0.89543 0.18764 1.00000
  S3 S 0.41512 0.92828 0.74290 1.00000
  S4 S 0.58485 0.07172 0.25710 1.00000
  S5 S 0.86936 0.69571 0.81330 1.00000
  S6 S 0.57267 0.24514 0.88885 1.00000
  S7 S 0.42730 0.75486 0.11115 1.00000
  S8 S 0.01343 0.10457 0.81237 1.00000
  F1 F 0.21924 0.39238 0.49698 1.00000
  F2 F 0.78073 0.60762 0.50302 1.00000
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