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KP2WO8

Alexandria ALEX

Alex-ID: agm004875127 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
KP2WO8
Alex-ID
agm004875127
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
186.95
ų
Cell a
5.0080
Å
Cell b
5.0080
Å
Cell c
9.0800
Å
α angle
73.99
°
β angle
73.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KP2WO8
K
1.00 · 8.3%
P
2.00 · 16.7%
W
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-2.4976
eV/atom
Corrected total energy
-94.5118
eV
Raw total energy
-84.5425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8482
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_324_spg148

Decomposition

KP2WO8

Computed at

2023-01-05 06:14:02.352899

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: agm004875127).

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 agm004875127
data_agm004875127
_cell_length_a     5.00800
_cell_length_b     5.00800
_cell_length_c     9.07996
_cell_angle_alpha  73.99198
_cell_angle_beta   73.99198
_cell_angle_gamma  60.00000
_cell_volume       186.95014
_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 0.50000 0.50000 0.50000 1.00000
  P1 P 0.26445 0.26445 0.20665 1.00000
  P2 P 0.73555 0.73555 0.79335 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20667 0.20667 0.37998 1.00000
  O2 O 0.60156 0.22973 0.13658 1.00000
  O3 O 0.79333 0.79333 0.62002 1.00000
  O4 O 0.03214 0.60156 0.13658 1.00000
  O5 O 0.96786 0.39844 0.86342 1.00000
  O6 O 0.22973 0.03214 0.13658 1.00000
  O7 O 0.77027 0.96786 0.86342 1.00000
  O8 O 0.39844 0.77027 0.86342 1.00000
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