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KIn(WO3)4

Alexandria ALEX

Alex-ID: agm005234152 · Space group: Amm2 (#38)

Basic Information

Formula
KIn(WO3)4
Alex-ID
agm005234152
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
240.11
ų
Cell a
5.5148
Å
Cell b
5.5148
Å
Cell c
7.8966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIn(WO3)4
K
1.00 · 5.6%
In
1.00 · 5.6%
W
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1570
eV/atom
Formation energy
-2.0010
eV/atom
Corrected total energy
-151.2009
eV
Raw total energy
-125.3695
eV

Electronic Structure

Indirect band gap
0.3713
eV
Direct band gap
0.4728
eV
DOS at Fermi level
0.9482
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4D12_90_spg38

Decomposition

K9(WO3)20 InWO4 K2W2O7 WO2

Computed at

2023-05-07 16:21:28.528588

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: agm005234152).

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 agm005234152
data_agm005234152
_cell_length_a     5.51478
_cell_length_b     5.51478
_cell_length_c     7.89656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.17673
_cell_volume       240.10568
_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 0.98893 0.98893 0.00000 1.00000
  In1 In 0.51503 0.51503 0.50000 1.00000
  W1 W 0.99756 0.50031 0.75182 1.00000
  W2 W 0.99756 0.50031 0.24818 1.00000
  W3 W 0.50031 0.99756 0.24818 1.00000
  W4 W 0.50031 0.99756 0.75182 1.00000
  O1 O 0.79359 0.20504 0.74350 1.00000
  O2 O 0.20504 0.79359 0.74350 1.00000
  O3 O 0.20504 0.79359 0.25650 1.00000
  O4 O 0.79359 0.20504 0.25650 1.00000
  O5 O 0.30913 0.30913 0.68971 1.00000
  O6 O 0.70283 0.70283 0.78676 1.00000
  O7 O 0.70283 0.70283 0.21324 1.00000
  O8 O 0.30913 0.30913 0.31029 1.00000
  O9 O 0.05906 0.47398 0.00000 1.00000
  O10 O 0.90988 0.52040 0.50000 1.00000
  O11 O 0.47398 0.05906 0.00000 1.00000
  O12 O 0.52040 0.90988 0.50000 1.00000
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