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Li2WO3

Alexandria ALEX

Alex-ID: agm005690317 · Space group: C2/c (#15)

Basic Information

Formula
Li2WO3
Alex-ID
agm005690317
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
121.77
ų
Cell a
5.5092
Å
Cell b
5.2222
Å
Cell c
5.2222
Å
α angle
117.35
°
β angle
102.28
°
γ angle
102.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2WO3
Li
4.00 · 33.3%
W
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
-2.1387
eV/atom
Corrected total energy
-88.9757
eV
Raw total energy
-76.0600
eV

Electronic Structure

Indirect band gap
1.4615
eV
Direct band gap
1.4615
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

WO2 Li4WO5 W

Computed at

2023-08-22 07:49:16.570676

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: agm005690317).

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 agm005690317
data_agm005690317
_cell_length_a     5.50922
_cell_length_b     5.22223
_cell_length_c     5.22223
_cell_angle_alpha  117.35308
_cell_angle_beta   102.27966
_cell_angle_gamma  102.27968
_cell_volume       121.76829
_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
  Li1 Li 0.25000 0.92268 0.07732 1.00000
  Li2 Li 0.25000 0.24053 0.75947 1.00000
  Li3 Li 0.75000 0.07732 0.92268 1.00000
  Li4 Li 0.75000 0.75947 0.24053 1.00000
  W1 W 0.25000 0.58690 0.41310 1.00000
  W2 W 0.75000 0.41310 0.58690 1.00000
  O1 O 0.99179 0.19697 0.34715 1.00000
  O2 O 0.49179 0.34715 0.19697 1.00000
  O3 O 0.00000 0.50000 0.00000 1.00000
  O4 O 0.00821 0.80303 0.65285 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.50821 0.65285 0.80303 1.00000
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