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H8Rh5S

Alexandria ALEX

Alex-ID: agm007010486 · Space group: P1 (#1)

Basic Information

Formula
H8Rh5S
Alex-ID
agm007010486
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.68
ų
Cell a
5.3787
Å
Cell b
5.1933
Å
Cell c
5.1655
Å
α angle
71.01
°
β angle
83.39
°
γ angle
59.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8Rh5S
H
8.00 · 57.1%
Rh
5.00 · 35.7%
S
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.1026
eV/atom
Corrected total energy
-68.2388
eV
Raw total energy
-67.5754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_488_spg1

Decomposition

Rh17S15 H8Rh3 Rh

Computed at

2024-03-16 06:53:35.626379

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: agm007010486).

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 agm007010486
data_agm007010486
_cell_length_a     5.37867
_cell_length_b     5.19331
_cell_length_c     5.16549
_cell_angle_alpha  71.01261
_cell_angle_beta   83.38613
_cell_angle_gamma  59.77691
_cell_volume       117.68319
_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 0.81043 0.92663 0.84724 1.00000
  H2 H 0.79969 0.19608 0.10488 1.00000
  H3 H 0.13512 0.76173 0.37016 1.00000
  H4 H 0.46090 0.61202 0.87970 1.00000
  H5 H 0.11566 0.02763 0.60424 1.00000
  H6 H 0.12998 0.27055 0.86753 1.00000
  H7 H 0.46999 0.32200 0.60139 1.00000
  H8 H 0.16361 0.48007 0.12186 1.00000
  Rh1 Rh 0.12491 0.40342 0.48864 1.00000
  Rh2 Rh 0.79159 0.56469 0.00278 1.00000
  Rh3 Rh 0.13589 0.89342 0.96970 1.00000
  Rh4 Rh 0.47103 0.21555 0.98369 1.00000
  Rh5 Rh 0.79321 0.04387 0.47445 1.00000
  S1 S 0.63445 0.74604 0.37780 1.00000
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