Navigation

HEAS Data Platform · Materials Science Database

K2PaRuO8

Alexandria ALEX

Alex-ID: agm004899622 · Space group: Cmmm (#65)

Basic Information

Formula
K2PaRuO8
Alex-ID
agm004899622
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
213.12
ų
Cell a
5.6646
Å
Cell b
5.7243
Å
Cell c
6.5736
Å
α angle
89.99
°
β angle
90.01
°
γ angle
90.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PaRuO8
K
2.00 · 16.7%
Pa
1.00 · 8.3%
Ru
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2684
eV/atom
Formation energy
-2.0560
eV/atom
Corrected total energy
-85.3165
eV
Raw total energy
-79.6982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0726
eV
DOS at Fermi level
5.6715
Total magnetisation
0.9609
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

KRuO4 KO12 Pa2O5 KPaO3

Computed at

2023-01-03 11:34:52.371221

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: agm004899622).

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 agm004899622
data_agm004899622
_cell_length_a     5.66457
_cell_length_b     5.72427
_cell_length_c     6.57357
_cell_angle_alpha  89.98651
_cell_angle_beta   90.01395
_cell_angle_gamma  90.94851
_cell_volume       213.12223
_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
  K1 K 0.50004 0.49996 0.75761 1.00000
  K2 K 0.49996 0.50004 0.24239 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.16276 0.84504 0.22393 1.00000
  O2 O 0.77934 0.77292 0.00000 1.00000
  O3 O 0.83723 0.15497 0.22379 1.00000
  O4 O 0.83724 0.15496 0.77607 1.00000
  O5 O 0.22066 0.22708 1.00000 1.00000
  O6 O 0.16277 0.84503 0.77621 1.00000
  O7 O 0.76107 0.75472 0.50000 1.00000
  O8 O 0.23893 0.24528 0.50000 1.00000
Get direct link