Li11(WO2)12

Alexandria ALEX

Alex-ID: agm007837747 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li11(WO2)12

Alex-ID

agm007837747

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

547.88

Å³

Cell a

7.0519

Cell b

8.4171

Cell c

9.5003

α angle

101.40

β angle

95.58

γ angle

93.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li11(WO2)12

11.00 · 23.4%

12.00 · 25.5%

24.00 · 51.1%

Energy & Stability

Energy above hull

0.3299

eV/atom

Formation energy

-1.7233

eV/atom

Corrected total energy

-376.4822

Raw total energy

-307.4152

Electronic Structure

Indirect band gap

0.2989

Direct band gap

0.3087

DOS at Fermi level

2.4193

Total magnetisation

35.0000

μB

Additional Information

Prototype ID

A11B12C24_0_spg2

Decomposition

WO2 Li4WO5 W

Computed at

2024-07-10 12:24:02.522620

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: agm007837747).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007837747
data_agm007837747
_cell_length_a     7.05191
_cell_length_b     8.41707
_cell_length_c     9.50031
_cell_angle_alpha  101.39869
_cell_angle_beta   95.58116
_cell_angle_gamma  93.98293
_cell_volume       547.88364
_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 0.83767 0.29835 0.13750 1.00000
  Li2 Li 0.16233 0.70165 0.86250 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Li4 Li 0.00000 0.50000 0.50000 1.00000
  Li5 Li 0.32820 0.84901 0.17407 1.00000
  Li6 Li 0.67180 0.15099 0.82593 1.00000
  Li7 Li 0.85196 0.84467 0.69500 1.00000
  Li8 Li 0.14804 0.15533 0.30500 1.00000
  Li9 Li 0.50000 0.50000 0.00000 1.00000
  Li10 Li 0.31959 0.36380 0.67880 1.00000
  Li11 Li 0.68041 0.63620 0.32120 1.00000
  W1 W 0.24870 0.50568 0.25250 1.00000
  W2 W 0.59055 0.83351 0.91697 1.00000
  W3 W 0.91959 0.16528 0.57794 1.00000
  W4 W 0.75130 0.49432 0.74750 1.00000
  W5 W 0.08041 0.83472 0.42206 1.00000
  W6 W 0.40945 0.16649 0.08303 1.00000
  W7 W 0.91946 0.66812 0.08402 1.00000
  W8 W 0.25025 0.00214 0.75257 1.00000
  W9 W 0.57818 0.32899 0.41589 1.00000
  W10 W 0.08054 0.33188 0.91598 1.00000
  W11 W 0.42182 0.67101 0.58411 1.00000
  W12 W 0.74975 0.99786 0.24743 1.00000
  O1 O 0.86492 0.73164 0.87158 1.00000
  O2 O 0.19093 0.07261 0.54045 1.00000
  O3 O 0.52353 0.41053 0.21097 1.00000
  O4 O 0.03013 0.40176 0.70263 1.00000
  O5 O 0.35569 0.75157 0.37955 1.00000
  O6 O 0.68541 0.07868 0.04442 1.00000
  O7 O 0.13508 0.26836 0.12842 1.00000
  O8 O 0.47647 0.58947 0.78903 1.00000
  O9 O 0.80907 0.92739 0.45955 1.00000
  O10 O 0.96987 0.59824 0.29737 1.00000
  O11 O 0.31459 0.92132 0.95558 1.00000
  O12 O 0.64431 0.24843 0.62045 1.00000
  O13 O 0.19551 0.57539 0.04147 1.00000
  O14 O 0.53188 0.91405 0.71165 1.00000
  O15 O 0.86144 0.23894 0.37495 1.00000
  O16 O 0.80449 0.42461 0.95853 1.00000
  O17 O 0.13856 0.76106 0.62505 1.00000
  O18 O 0.46812 0.08595 0.28835 1.00000
  O19 O 0.30500 0.43066 0.46062 1.00000
  O20 O 0.64155 0.75552 0.12371 1.00000
  O21 O 0.96693 0.09279 0.77772 1.00000
  O22 O 0.69500 0.56934 0.53938 1.00000
  O23 O 0.03307 0.90721 0.22228 1.00000
  O24 O 0.35845 0.24448 0.87629 1.00000

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