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K2W2O5

Alexandria ALEX

Alex-ID: agm005283969 · Space group: P1 (#1)

Basic Information

Formula
K2W2O5
Alex-ID
agm005283969
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
312.09
ų
Cell a
5.7513
Å
Cell b
5.8583
Å
Cell c
9.7760
Å
α angle
96.86
°
β angle
107.21
°
γ angle
90.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2W2O5
K
4.00 · 22.2%
W
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2608
eV/atom
Formation energy
-1.8364
eV/atom
Corrected total energy
-138.8591
eV
Raw total energy
-114.4322
eV

Electronic Structure

Indirect band gap
1.4569
eV
Direct band gap
1.5807
eV
DOS at Fermi level
-0.0002
Total magnetisation
5.9888
μB

Additional Information

Prototype ID

A2B2C5_952_spg1

Decomposition

K2W2O7 K2WO4 W

Computed at

2023-05-08 00:35:04.926223

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: agm005283969).

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 agm005283969
data_agm005283969
_cell_length_a     5.75131
_cell_length_b     5.85825
_cell_length_c     9.77600
_cell_angle_alpha  96.86222
_cell_angle_beta   107.21434
_cell_angle_gamma  90.28358
_cell_volume       312.08837
_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 0.39783 0.99186 0.79766 1.00000
  K2 K 0.59939 0.09286 0.19958 1.00000
  K3 K 0.88495 0.51325 0.77976 1.00000
  K4 K 0.11071 0.57539 0.22029 1.00000
  W1 W 0.99614 0.04285 0.99547 1.00000
  W2 W 0.49904 0.54398 0.00177 1.00000
  W3 W 0.21988 0.07712 0.43437 1.00000
  W4 W 0.78544 0.01908 0.56228 1.00000
  O1 O 0.73718 0.77921 0.00228 1.00000
  O2 O 0.24838 0.79492 0.00617 1.00000
  O3 O 0.75167 0.29377 0.00032 1.00000
  O4 O 0.25967 0.30807 0.99785 1.00000
  O5 O 0.94901 0.25538 0.49001 1.00000
  O6 O 0.07504 0.84089 0.50863 1.00000
  O7 O 0.89066 0.99065 0.77281 1.00000
  O8 O 0.10950 0.09587 0.23324 1.00000
  O9 O 0.48499 0.23030 0.58495 1.00000
  O10 O 0.50054 0.86775 0.41257 1.00000
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