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KP4(WO7)2

Alexandria ALEX

Alex-ID: agm020053709 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KP4(WO7)2
Alex-ID
agm020053709
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
301.99
ų
Cell a
5.0278
Å
Cell b
7.3738
Å
Cell c
8.4048
Å
α angle
90.10
°
β angle
93.86
°
γ angle
103.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KP4(WO7)2
K
1.00 · 4.8%
P
4.00 · 19.0%
W
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-2.5289
eV/atom
Corrected total energy
-171.1699
eV
Raw total energy
-152.6358
eV

Electronic Structure

Indirect band gap
2.1298
eV
Direct band gap
2.3221
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C4D14_12_spg2

Decomposition

PW KP3(WO6)2 KPO3 P2WO7

Computed at

2025-01-02 22:34:48

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: agm020053709).

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 agm020053709
data_agm020053709
_cell_length_a     5.02777
_cell_length_b     7.37376
_cell_length_c     8.40476
_cell_angle_alpha  90.10039
_cell_angle_beta   93.86125
_cell_angle_gamma  103.70299
_cell_volume       301.98786
_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 0.00000 0.50000 0.00000 1.00000
  P1 P 0.37498 0.26430 0.29850 1.00000
  P2 P 0.62502 0.73570 0.70150 1.00000
  P3 P 0.99001 0.10927 0.74854 1.00000
  P4 P 0.00999 0.89073 0.25146 1.00000
  W1 W 0.00000 0.50000 0.50000 1.00000
  W2 W 0.50000 0.00000 0.00000 1.00000
  O1 O 0.23574 0.03594 0.81521 1.00000
  O2 O 0.76426 0.96406 0.18479 1.00000
  O3 O 0.17600 0.84545 0.11198 1.00000
  O4 O 0.82400 0.15455 0.88802 1.00000
  O5 O 0.21019 0.05598 0.35445 1.00000
  O6 O 0.78981 0.94402 0.64555 1.00000
  O7 O 0.17740 0.39299 0.29998 1.00000
  O8 O 0.82260 0.60701 0.70002 1.00000
  O9 O 0.61898 0.31466 0.41722 1.00000
  O10 O 0.38102 0.68534 0.58278 1.00000
  O11 O 0.07929 0.27801 0.64886 1.00000
  O12 O 0.92071 0.72199 0.35114 1.00000
  O13 O 0.44412 0.24001 0.12323 1.00000
  O14 O 0.55588 0.75999 0.87677 1.00000
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