Zn2W9O13

Alexandria ALEX

Alex-ID: agm005255307 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Zn2W9O13

Alex-ID

agm005255307

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

338.23

Å³

Cell a

3.3188

Cell b

5.4907

Cell c

19.0422

α angle

81.43

β angle

98.45

γ angle

86.60

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn2W9O13

2.00 · 8.3%

9.00 · 37.5%

13.00 · 54.2%

Energy & Stability

Energy above hull

0.8038

eV/atom

Formation energy

-0.9038

eV/atom

Corrected total energy

-205.2825

Raw total energy

-156.9937

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0517

DOS at Fermi level

0.7974

Total magnetisation

-0.8818

μB

Additional Information

Prototype ID

A2B9C13_10_spg2

Decomposition

WO2 W ZnO

Computed at

2023-05-10 03:24:27.823170

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: agm005255307).

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 agm005255307
data_agm005255307
_cell_length_a     3.31884
_cell_length_b     5.49069
_cell_length_c     19.04222
_cell_angle_alpha  81.42966
_cell_angle_beta   98.45309
_cell_angle_gamma  86.60482
_cell_volume       338.22900
_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
  Zn1 Zn 0.15312 0.55241 0.76092 1.00000
  Zn2 Zn 0.84688 0.44759 0.23908 1.00000
  W1 W 0.50000 0.00000 0.50000 1.00000
  W2 W 0.19888 0.66819 0.95709 1.00000
  W3 W 0.80112 0.33181 0.04291 1.00000
  W4 W 0.88953 0.39831 0.55757 1.00000
  W5 W 0.11047 0.60169 0.44243 1.00000
  W6 W 0.80080 0.20992 0.89160 1.00000
  W7 W 0.19920 0.79008 0.10840 1.00000
  W8 W 0.59399 0.12471 0.68992 1.00000
  W9 W 0.40601 0.87529 0.31008 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.68114 0.32549 0.77665 1.00000
  O3 O 0.31886 0.67451 0.22335 1.00000
  O4 O 0.25655 0.46619 0.87525 1.00000
  O5 O 0.74345 0.53381 0.12475 1.00000
  O6 O 0.32251 0.96362 0.88687 1.00000
  O7 O 0.67749 0.03638 0.11313 1.00000
  O8 O 0.15839 0.89467 0.71533 1.00000
  O9 O 0.84161 0.10533 0.28467 1.00000
  O10 O 0.04193 0.37562 0.66546 1.00000
  O11 O 0.95807 0.62438 0.33454 1.00000
  O12 O 0.05396 0.76663 0.53838 1.00000
  O13 O 0.94604 0.23337 0.46162 1.00000

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