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PaRuO6

Alexandria ALEX

Alex-ID: agm005745409 · Space group: C2/c (#15)

Basic Information

Formula
PaRuO6
Alex-ID
agm005745409
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
225.68
ų
Cell a
4.9912
Å
Cell b
4.9912
Å
Cell c
10.2203
Å
α angle
84.18
°
β angle
84.18
°
γ angle
63.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaRuO6
Pa
2.00 · 12.5%
Ru
2.00 · 12.5%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2279
eV/atom
Formation energy
-2.2289
eV/atom
Corrected total energy
-132.7104
eV
Raw total energy
-124.2829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
7.9685
Total magnetisation
1.1273
μB

Additional Information

Prototype ID

ABC6_791_spg15

Decomposition

RuO4 Pa2O5 RuO2

Computed at

2023-07-25 02:45:53.412934

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: agm005745409).

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 agm005745409
data_agm005745409
_cell_length_a     4.99121
_cell_length_b     4.99121
_cell_length_c     10.22030
_cell_angle_alpha  84.18135
_cell_angle_beta   84.18135
_cell_angle_gamma  63.21577
_cell_volume       225.67680
_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 0.12207 0.87793 0.25000 1.00000
  Pa2 Pa 0.87793 0.12207 0.75000 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  O1 O 0.33272 0.52285 0.39744 1.00000
  O2 O 0.66728 0.47715 0.60256 1.00000
  O3 O 0.47715 0.66728 0.10256 1.00000
  O4 O 0.52285 0.33272 0.89744 1.00000
  O5 O 0.03886 0.18587 0.40168 1.00000
  O6 O 0.96114 0.81413 0.59832 1.00000
  O7 O 0.81413 0.96114 0.09832 1.00000
  O8 O 0.18587 0.03886 0.90168 1.00000
  O9 O 0.20687 0.22604 0.13580 1.00000
  O10 O 0.79313 0.77396 0.86420 1.00000
  O11 O 0.77396 0.79313 0.36420 1.00000
  O12 O 0.22604 0.20687 0.63580 1.00000
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