Navigation

HEAS Data Platform · Materials Science Database

Pa4RhS8

Alexandria ALEX

Alex-ID: agm097793764 · Space group: Cm (#8)

Basic Information

Formula
Pa4RhS8
Alex-ID
agm097793764
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
292.31
ų
Cell a
5.4288
Å
Cell b
8.4061
Å
Cell c
8.3051
Å
α angle
119.61
°
β angle
89.99
°
γ angle
66.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4RhS8
Pa
4.00 · 30.8%
Rh
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-1.8934
eV/atom
Corrected total energy
-102.9802
eV
Raw total energy
-97.6725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
14.6343
Total magnetisation
3.1408
μB

Additional Information

Prototype ID

AB4C8_16_spg12

Decomposition

Pa2RhS6 PaS2 PaRh3

Computed at

2025-06-19 15:51:25

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: agm097793764).

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 agm097793764
data_agm097793764
_cell_length_a     5.42883
_cell_length_b     8.40608
_cell_length_c     8.30514
_cell_angle_alpha  119.61277
_cell_angle_beta   89.98575
_cell_angle_gamma  66.35130
_cell_volume       292.30901
_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
  Pa1 Pa 0.88549 0.03853 0.03306 1.00000
  Pa2 Pa 0.88539 0.03860 0.54404 1.00000
  Pa3 Pa 0.13501 0.45286 0.99568 1.00000
  Pa4 Pa 0.12403 0.46099 0.49972 1.00000
  Rh1 Rh 0.39579 0.03422 0.78615 1.00000
  S1 S 0.70682 0.32514 0.43185 1.00000
  S2 S 0.70584 0.33966 0.93917 1.00000
  S3 S 0.82115 0.68373 0.36111 1.00000
  S4 S 0.82124 0.68368 0.86124 1.00000
  S5 S 0.31726 0.16379 0.11761 1.00000
  S6 S 0.31716 0.16388 0.58451 1.00000
  S7 S 0.18713 0.81291 0.17569 1.00000
  S8 S 0.19768 0.80200 0.67018 1.00000
Get direct link