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K3PaO4

Alexandria ALEX

Alex-ID: agm058551604 · Space group: P2/c (#13)

Basic Information

Formula
K3PaO4
Alex-ID
agm058551604
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
302.36
ų
Cell a
6.3369
Å
Cell b
7.5733
Å
Cell c
6.6904
Å
α angle
90.00
°
β angle
109.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3PaO4
K
6.00 · 37.5%
Pa
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8404
eV/atom
Corrected total energy
-110.8124
eV
Raw total energy
-105.1941
eV

Electronic Structure

Indirect band gap
3.3105
eV
Direct band gap
3.3533
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

K3PaO4

Computed at

2024-12-20 03:01:50

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: agm058551604).

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 agm058551604
data_agm058551604
_cell_length_a     6.33693
_cell_length_b     7.57329
_cell_length_c     6.69040
_cell_angle_alpha  90.00000
_cell_angle_beta   109.66425
_cell_angle_gamma  90.00000
_cell_volume       302.35658
_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 0.25000 0.61472 0.00000 1.00000
  K2 K 0.75000 0.38528 0.00000 1.00000
  K3 K 0.25000 0.37610 0.50000 1.00000
  K4 K 0.25000 0.87663 0.50000 1.00000
  K5 K 0.75000 0.62390 0.50000 1.00000
  K6 K 0.75000 0.12337 0.50000 1.00000
  Pa1 Pa 0.25000 0.12016 0.00000 1.00000
  Pa2 Pa 0.75000 0.87984 0.00000 1.00000
  O1 O 0.06237 0.31395 0.78856 1.00000
  O2 O 0.50162 0.08832 0.82041 1.00000
  O3 O 0.56237 0.68605 0.78856 1.00000
  O4 O 0.00162 0.91168 0.82041 1.00000
  O5 O 0.99838 0.08832 0.17959 1.00000
  O6 O 0.43763 0.31395 0.21144 1.00000
  O7 O 0.49838 0.91168 0.17959 1.00000
  O8 O 0.93763 0.68605 0.21144 1.00000
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