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KLa(WO4)2

Alexandria ALEX

Alex-ID: agm065967494 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
KLa(WO4)2
Alex-ID
agm065967494
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
356.23
ų
Cell a
7.8750
Å
Cell b
7.8750
Å
Cell c
7.5598
Å
α angle
62.37
°
β angle
62.37
°
γ angle
88.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa(WO4)2
K
2.00 · 8.3%
La
2.00 · 8.3%
W
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-2.6660
eV/atom
Corrected total energy
-207.1867
eV
Raw total energy
-178.5461
eV

Electronic Structure

Indirect band gap
3.2219
eV
Direct band gap
3.2281
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2_spg15

Decomposition

KLa(WO4)2

Computed at

2024-11-02 17:04:32.536615

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: agm065967494).

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 agm065967494
data_agm065967494
_cell_length_a     7.87504
_cell_length_b     7.87504
_cell_length_c     7.55981
_cell_angle_alpha  62.37206
_cell_angle_beta   62.37206
_cell_angle_gamma  88.96747
_cell_volume       356.23084
_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 0.21600 0.78400 0.25000 1.00000
  K2 K 0.78400 0.21600 0.75000 1.00000
  La1 La 0.77560 0.22440 0.25000 1.00000
  La2 La 0.22440 0.77560 0.75000 1.00000
  W1 W 0.31127 0.30321 0.21426 1.00000
  W2 W 0.68873 0.69679 0.78574 1.00000
  W3 W 0.69679 0.68873 0.28574 1.00000
  W4 W 0.30321 0.31127 0.71426 1.00000
  O1 O 0.25855 0.37186 0.44137 1.00000
  O2 O 0.74145 0.62814 0.55863 1.00000
  O3 O 0.62814 0.74145 0.05863 1.00000
  O4 O 0.37186 0.25855 0.94137 1.00000
  O5 O 0.93346 0.63010 0.13742 1.00000
  O6 O 0.06654 0.36990 0.86258 1.00000
  O7 O 0.36990 0.06654 0.36258 1.00000
  O8 O 0.63010 0.93346 0.63742 1.00000
  O9 O 0.62569 0.41035 0.02576 1.00000
  O10 O 0.37431 0.58965 0.97424 1.00000
  O11 O 0.58965 0.37431 0.47424 1.00000
  O12 O 0.41035 0.62569 0.52576 1.00000
  O13 O 0.04892 0.23057 0.31504 1.00000
  O14 O 0.95108 0.76943 0.68496 1.00000
  O15 O 0.76943 0.95108 0.18496 1.00000
  O16 O 0.23057 0.04892 0.81504 1.00000
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