Navigation

HEAS Data Platform · Materials Science Database

KLiWO3

Alexandria ALEX

Alex-ID: agm005258288 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
KLiWO3
Alex-ID
agm005258288
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
76.03
ų
Cell a
4.2800
Å
Cell b
4.2800
Å
Cell c
4.2004
Å
α angle
95.60
°
β angle
95.60
°
γ angle
85.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiWO3
K
1.00 · 16.7%
Li
1.00 · 16.7%
W
1.00 · 16.7%
O
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3818
eV/atom
Formation energy
-1.7690
eV/atom
Corrected total energy
-41.4578
eV
Raw total energy
-34.9999
eV

Electronic Structure

Indirect band gap
0.6457
eV
Direct band gap
2.2000
eV
DOS at Fermi level
-0.0182
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD3_829_spg160

Decomposition

K2WO4 Li4WO5 K4WO5 W

Computed at

2023-04-20 20:59:02.081987

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: agm005258288).

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 agm005258288
data_agm005258288
_cell_length_a     4.28003
_cell_length_b     4.28003
_cell_length_c     4.20039
_cell_angle_alpha  95.59879
_cell_angle_beta   95.59879
_cell_angle_gamma  85.50151
_cell_volume       76.02864
_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 0.43147 0.43147 0.57179 1.00000
  Li1 Li 0.72011 0.72011 0.26690 1.00000
  W1 W 0.03036 0.03036 0.96958 1.00000
  O1 O 0.52132 0.00653 0.99028 1.00000
  O2 O 0.00653 0.52132 0.99028 1.00000
  O3 O 0.00688 0.00688 0.47783 1.00000
Get direct link