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Pa2Ru3Rh

Alexandria ALEX

Alex-ID: agm005875813 · Space group: Ibam (#72)

Basic Information

Formula
Pa2Ru3Rh
Alex-ID
agm005875813
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
219.41
ų
Cell a
5.9829
Å
Cell b
5.9767
Å
Cell c
7.4518
Å
α angle
113.64
°
β angle
113.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Ru3Rh
Pa
4.00 · 33.3%
Ru
6.00 · 50.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.5530
eV/atom
Corrected total energy
-114.9888
eV
Raw total energy
-114.9888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
7.3908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1586_spg15

Decomposition

PaRu2Rh PaRu

Computed at

2023-08-24 16:50:23.938576

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: agm005875813).

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 agm005875813
data_agm005875813
_cell_length_a     5.98288
_cell_length_b     5.97672
_cell_length_c     7.45179
_cell_angle_alpha  113.64234
_cell_angle_beta   113.66817
_cell_angle_gamma  90.00000
_cell_volume       219.41023
_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 0.33669 0.57820 0.67338 1.00000
  Pa2 Pa 0.66331 0.42180 0.32662 1.00000
  Pa3 Pa 0.16331 0.90482 0.32662 1.00000
  Pa4 Pa 0.83669 0.09518 0.67338 1.00000
  Ru1 Ru 0.75000 0.50000 0.00000 1.00000
  Ru2 Ru 0.25000 0.50000 0.00000 1.00000
  Ru3 Ru 0.64543 0.89669 0.29087 1.00000
  Ru4 Ru 0.14543 0.39418 0.29087 1.00000
  Ru5 Ru 0.85457 0.60582 0.70913 1.00000
  Ru6 Ru 0.35457 0.10331 0.70913 1.00000
  Rh1 Rh 0.25000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75000 0.00000 0.00000 1.00000
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