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PaRh2(AuS3)2

Alexandria ALEX

Alex-ID: agm034003840 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PaRh2(AuS3)2
Alex-ID
agm034003840
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.67
ų
Cell a
6.1954
Å
Cell b
6.1954
Å
Cell c
7.8341
Å
α angle
80.80
°
β angle
99.20
°
γ angle
58.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaRh2(AuS3)2
Pa
1.00 · 9.1%
Rh
2.00 · 18.2%
Au
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-1.0527
eV/atom
Corrected total energy
-67.1012
eV
Raw total energy
-63.1205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Pa2RhS6 RhAuS2 Au

Computed at

2025-01-29 14:57:02

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: agm034003840).

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 agm034003840
data_agm034003840
_cell_length_a     6.19537
_cell_length_b     6.19537
_cell_length_c     7.83411
_cell_angle_alpha  80.79992
_cell_angle_beta   99.20008
_cell_angle_gamma  58.96415
_cell_volume       243.67303
_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 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.66363 0.66363 0.50000 1.00000
  Rh2 Rh 0.33637 0.33637 0.50000 1.00000
  Au1 Au 0.20568 0.20568 0.00000 1.00000
  Au2 Au 0.79432 0.79432 0.00000 1.00000
  S1 S 0.44631 0.55369 0.69253 1.00000
  S2 S 0.08389 0.28699 0.68971 1.00000
  S3 S 0.55369 0.44631 0.30747 1.00000
  S4 S 0.71301 0.91611 0.68971 1.00000
  S5 S 0.91611 0.71301 0.31029 1.00000
  S6 S 0.28699 0.08389 0.31029 1.00000
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