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H7Rh5S

Alexandria ALEX

Alex-ID: agm006574564 · Space group: Cm (#8)

Basic Information

Formula
H7Rh5S
Alex-ID
agm006574564
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
112.89
ų
Cell a
5.1545
Å
Cell b
5.1545
Å
Cell c
5.2174
Å
α angle
77.42
°
β angle
77.42
°
γ angle
116.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7Rh5S
H
7.00 · 53.8%
Rh
5.00 · 38.5%
S
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
-0.0923
eV/atom
Corrected total energy
-64.7625
eV
Raw total energy
-64.0990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
5.7563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_191_spg1

Decomposition

Rh17S15 H8Rh3 Rh

Computed at

2024-02-29 12:37:32.607244

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: agm006574564).

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 agm006574564
data_agm006574564
_cell_length_a     5.15454
_cell_length_b     5.15454
_cell_length_c     5.21737
_cell_angle_alpha  77.42437
_cell_angle_beta   77.42437
_cell_angle_gamma  116.53955
_cell_volume       112.88803
_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
  H1 H 0.34011 0.34011 0.17449 1.00000
  H2 H 0.22594 0.22594 0.67084 1.00000
  H3 H 0.38775 0.95008 0.02280 1.00000
  H4 H 0.95008 0.38775 0.02280 1.00000
  H5 H 0.82316 0.82316 0.72790 1.00000
  H6 H 0.89265 0.26907 0.47872 1.00000
  H7 H 0.26907 0.89265 0.47872 1.00000
  Rh1 Rh 0.29693 0.62298 0.33146 1.00000
  Rh2 Rh 0.11988 0.79401 0.84848 1.00000
  Rh3 Rh 0.62298 0.29693 0.33146 1.00000
  Rh4 Rh 0.79401 0.11988 0.84848 1.00000
  Rh5 Rh 0.46976 0.46976 0.81074 1.00000
  S1 S 0.80767 0.80767 0.25311 1.00000
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