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Pa2RuRh3

Alexandria ALEX

Alex-ID: agm005696503 · Space group: Ibam (#72)

Basic Information

Formula
Pa2RuRh3
Alex-ID
agm005696503
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
242.15
ų
Cell a
7.2461
Å
Cell b
7.2461
Å
Cell c
7.2461
Å
α angle
134.72
°
β angle
110.69
°
γ angle
86.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2RuRh3
Pa
4.00 · 33.3%
Ru
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2844
eV/atom
Formation energy
-0.5089
eV/atom
Corrected total energy
-106.7614
eV
Raw total energy
-106.7614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
10.1916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1399_spg72

Decomposition

PaRu PaRh3

Computed at

2023-09-03 05:32:36.753853

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: agm005696503).

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 agm005696503
data_agm005696503
_cell_length_a     7.24613
_cell_length_b     7.24613
_cell_length_c     7.24613
_cell_angle_alpha  134.72326
_cell_angle_beta   110.69147
_cell_angle_gamma  86.73129
_cell_volume       242.15455
_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 0.61186 0.37365 0.23821 1.00000
  Pa2 Pa 0.86456 0.12635 0.73821 1.00000
  Pa3 Pa 0.13544 0.87365 0.26179 1.00000
  Pa4 Pa 0.38814 0.62635 0.76179 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.76669 0.51669 0.75000 1.00000
  Rh2 Rh 0.23331 0.98331 0.75000 1.00000
  Rh3 Rh 0.23331 0.48331 0.25000 1.00000
  Rh4 Rh 0.76669 0.01669 0.25000 1.00000
  Rh5 Rh 0.50000 0.75000 0.25000 1.00000
  Rh6 Rh 0.50000 0.25000 0.75000 1.00000
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