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PRuS

Alexandria ALEX

Alex-ID: agm003209079 · Space group: P2_1/c (#14)

Basic Information

Formula
PRuS
Alex-ID
agm003209079
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
182.75
ų
Cell a
5.7967
Å
Cell b
5.7706
Å
Cell c
5.8389
Å
α angle
69.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PRuS
P
4.00 · 33.3%
Ru
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.7963
eV/atom
Corrected total energy
-84.8077
eV
Raw total energy
-82.1539
eV

Electronic Structure

Indirect band gap
0.5567
eV
Direct band gap
1.1449
eV
DOS at Fermi level
-0.0651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_58_spg4

Decomposition

PRuS

Computed at

2021-12-04 12:44:32.919071

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: agm003209079).

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 agm003209079
data_agm003209079
_cell_length_a     5.79672
_cell_length_b     5.77065
_cell_length_c     5.83893
_cell_angle_alpha  69.33114
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.74565
_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
  P1 P 0.12261 0.84959 0.87314 1.00000
  P2 P 0.62261 0.15041 0.62686 1.00000
  P3 P 0.87739 0.15041 0.12686 1.00000
  P4 P 0.37739 0.84959 0.37314 1.00000
  Ru1 Ru 0.49765 0.72622 0.79302 1.00000
  Ru2 Ru 0.99765 0.27378 0.70698 1.00000
  Ru3 Ru 0.50235 0.27378 0.20698 1.00000
  Ru4 Ru 0.00235 0.72622 0.29302 1.00000
  S1 S 0.87844 0.66499 0.69153 1.00000
  S2 S 0.37844 0.33501 0.80847 1.00000
  S3 S 0.12156 0.33501 0.30847 1.00000
  S4 S 0.62156 0.66499 0.19153 1.00000
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