Navigation

HEAS Data Platform · Materials Science Database

Pa4RuRh3

Alexandria ALEX

Alex-ID: agm006104352 · Space group: Pmm2 (#25)

Basic Information

Formula
Pa4RuRh3
Alex-ID
agm006104352
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
170.39
ų
Cell a
3.8388
Å
Cell b
3.9818
Å
Cell c
11.1474
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4RuRh3
Ru
1.00 · 12.5%
Pa
4.00 · 50.0%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.7004
eV/atom
Corrected total energy
-74.9281
eV
Raw total energy
-74.9281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Pa2RuRh PaRh

Computed at

2023-10-04 14:30:37.979244

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: agm006104352).

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 agm006104352
data_agm006104352
_cell_length_a     3.83880
_cell_length_b     3.98183
_cell_length_c     11.14740
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.39298
_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
  Ru1 Ru 0.50000 0.50000 0.10339 1.00000
  Pa1 Pa 0.50000 0.50000 0.35853 1.00000
  Pa2 Pa 0.00000 0.50000 0.86379 1.00000
  Pa3 Pa 0.00000 0.00000 0.13671 1.00000
  Pa4 Pa 0.50000 0.00000 0.63631 1.00000
  Rh1 Rh 0.00000 0.50000 0.60089 1.00000
  Rh2 Rh 0.00000 0.00000 0.40165 1.00000
  Rh3 Rh 0.50000 0.00000 0.89874 1.00000
Get direct link