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ZnW5O7

Alexandria ALEX

Alex-ID: agm005223210 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ZnW5O7
Alex-ID
agm005223210
Elements
3
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
338.92
ų
Cell a
5.7491
Å
Cell b
5.7491
Å
Cell c
18.9241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnW5O7
Zn
2.00 · 7.7%
W
10.00 · 38.5%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.9348
eV/atom
Formation energy
-0.7598
eV/atom
Corrected total energy
-221.2578
eV
Raw total energy
-167.9157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
3.0164
Total magnetisation
18.4861
μB

Additional Information

Prototype ID

AB5C7_8_spg8

Decomposition

WO2 W ZnO

Computed at

2023-05-10 21:04:13.944827

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: agm005223210).

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 agm005223210
data_agm005223210
_cell_length_a     5.74909
_cell_length_b     5.74909
_cell_length_c     18.92407
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.18977
_cell_volume       338.92047
_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 0.14924 0.85076 0.25000 1.00000
  Zn2 Zn 0.85076 0.14924 0.75000 1.00000
  W1 W 0.71258 0.28742 0.07923 1.00000
  W2 W 0.54479 0.45521 0.64784 1.00000
  W3 W 0.00000 0.00000 0.00000 1.00000
  W4 W 0.00000 0.00000 0.50000 1.00000
  W5 W 0.45521 0.54479 0.35216 1.00000
  W6 W 0.28742 0.71258 0.92077 1.00000
  W7 W 0.28742 0.71258 0.57923 1.00000
  W8 W 0.71258 0.28742 0.42077 1.00000
  W9 W 0.45521 0.54479 0.14784 1.00000
  W10 W 0.54479 0.45521 0.85216 1.00000
  O1 O 0.33108 0.66892 0.45852 1.00000
  O2 O 0.66892 0.33108 0.54148 1.00000
  O3 O 0.66892 0.33108 0.95852 1.00000
  O4 O 0.33108 0.66892 0.04148 1.00000
  O5 O 0.83465 0.16535 0.33484 1.00000
  O6 O 0.16535 0.83465 0.66516 1.00000
  O7 O 0.16535 0.83465 0.83484 1.00000
  O8 O 0.83465 0.16535 0.16516 1.00000
  O9 O 0.11383 0.88617 0.35905 1.00000
  O10 O 0.88617 0.11383 0.64095 1.00000
  O11 O 0.88617 0.11383 0.85905 1.00000
  O12 O 0.11383 0.88617 0.14095 1.00000
  O13 O 0.53331 0.46669 0.25000 1.00000
  O14 O 0.46669 0.53331 0.75000 1.00000
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