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Pa2HRu6

Alexandria ALEX

Alex-ID: agm005809604 · Space group: Fm-3m (#225)

Basic Information

Formula
Pa2HRu6
Alex-ID
agm005809604
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
133.87
ų
Cell a
5.7420
Å
Cell b
5.7420
Å
Cell c
5.7421
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2HRu6
Pa
2.00 · 22.2%
H
1.00 · 11.1%
Ru
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4028
eV/atom
Corrected total energy
-81.5176
eV
Raw total energy
-81.5176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

Pa2HRu6

Computed at

2023-07-07 10:14:58.558083

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: agm005809604).

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 agm005809604
data_agm005809604
_cell_length_a     5.74204
_cell_length_b     5.74204
_cell_length_c     5.74208
_cell_angle_alpha  60.00009
_cell_angle_beta   60.00009
_cell_angle_gamma  60.00042
_cell_volume       133.87165
_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 0.25000 0.25000 0.24996 1.00000
  Pa2 Pa 0.75000 0.75000 0.75004 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.24841 0.24841 0.75155 1.00000
  Ru2 Ru 0.24843 0.75156 0.24844 1.00000
  Ru3 Ru 0.75157 0.24844 0.75156 1.00000
  Ru4 Ru 0.75156 0.24843 0.24844 1.00000
  Ru5 Ru 0.24844 0.75157 0.75156 1.00000
  Ru6 Ru 0.75159 0.75159 0.24845 1.00000
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