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K8PaO6

Alexandria ALEX

Alex-ID: agm072880904 · Space group: P-1 (#2)

Basic Information

Formula
K8PaO6
Alex-ID
agm072880904
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
410.70
ų
Cell a
6.7078
Å
Cell b
6.7114
Å
Cell c
10.7714
Å
α angle
87.78
°
β angle
101.31
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8PaO6
K
8.00 · 53.3%
Pa
1.00 · 6.7%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0316
eV/atom
Corrected total energy
-78.5395
eV
Raw total energy
-74.3258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
2.0979
Total magnetisation
0.3450
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

K8PaO6

Computed at

2024-10-07 00:41:01.436908

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: agm072880904).

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 agm072880904
data_agm072880904
_cell_length_a     6.70784
_cell_length_b     6.71137
_cell_length_c     10.77139
_cell_angle_alpha  87.77964
_cell_angle_beta   101.31142
_cell_angle_gamma  120.02027
_cell_volume       410.69908
_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 0.66655 0.33315 1.00000 1.00000
  K2 K 0.33345 0.66685 0.00000 1.00000
  K3 K 0.25821 0.96700 0.74398 1.00000
  K4 K 0.54721 0.61140 0.74452 1.00000
  K5 K 0.90304 0.32316 0.74449 1.00000
  K6 K 0.74179 0.03300 0.25602 1.00000
  K7 K 0.45279 0.38860 0.25548 1.00000
  K8 K 0.09696 0.67684 0.25551 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  O1 O 0.95215 0.71470 0.87368 1.00000
  O2 O 0.68271 0.98364 0.87349 1.00000
  O3 O 0.22131 0.25289 0.87325 1.00000
  O4 O 0.04785 0.28530 0.12632 1.00000
  O5 O 0.31729 0.01636 0.12651 1.00000
  O6 O 0.77869 0.74711 0.12675 1.00000
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