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PaOsRu

Alexandria ALEX

Alex-ID: agm005656737 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PaOsRu
Alex-ID
agm005656737
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
106.92
ų
Cell a
4.6259
Å
Cell b
5.7683
Å
Cell c
4.6266
Å
α angle
90.00
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaOsRu
Pa
2.00 · 33.3%
Os
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
-0.2860
eV/atom
Corrected total energy
-61.7246
eV
Raw total energy
-61.7246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Os PaRu

Computed at

2023-06-18 08:24:53.698726

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: agm005656737).

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 agm005656737
data_agm005656737
_cell_length_a     4.62585
_cell_length_b     5.76832
_cell_length_c     4.62655
_cell_angle_alpha  90.00000
_cell_angle_beta   119.99498
_cell_angle_gamma  90.00000
_cell_volume       106.91802
_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 0.66666 0.75000 0.83332 1.00000
  Pa2 Pa 0.33334 0.25000 0.16668 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.33333 0.75000 0.16666 1.00000
  Ru2 Ru 0.66667 0.25000 0.83334 1.00000
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