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Zn2MoWO6

Alexandria ALEX

Alex-ID: agm005281263 · Space group: P1 (#1)

Basic Information

Formula
Zn2MoWO6
Alex-ID
agm005281263
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
134.80
ų
Cell a
6.0959
Å
Cell b
5.6047
Å
Cell c
6.9948
Å
α angle
126.41
°
β angle
96.87
°
γ angle
119.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2MoWO6
Zn
2.00 · 20.0%
Mo
1.00 · 10.0%
W
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.6577
eV/atom
Formation energy
-1.3392
eV/atom
Corrected total energy
-69.4822
eV
Raw total energy
-57.3864
eV

Electronic Structure

Indirect band gap
1.3931
eV
Direct band gap
1.4762
eV
DOS at Fermi level
-0.0001
Total magnetisation
1.9795
μB

Additional Information

Prototype ID

ABC2D6_2105_spg1

Decomposition

MoWO4 ZnO

Computed at

2023-04-21 13:47:19.987884

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: agm005281263).

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 agm005281263
data_agm005281263
_cell_length_a     6.09592
_cell_length_b     5.60467
_cell_length_c     6.99483
_cell_angle_alpha  126.41168
_cell_angle_beta   96.87464
_cell_angle_gamma  119.65717
_cell_volume       134.80461
_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 0.61520 0.07896 0.17027 1.00000
  Zn2 Zn 0.30470 0.96794 0.54190 1.00000
  Mo1 Mo 0.94966 0.27087 0.78784 1.00000
  W1 W 0.16356 0.09970 0.09993 1.00000
  O1 O 0.96998 0.23660 0.48474 1.00000
  O2 O 0.51433 0.72843 0.47975 1.00000
  O3 O 0.75991 0.48904 0.77153 1.00000
  O4 O 0.18631 0.11265 0.81704 1.00000
  O5 O 0.10678 0.07268 0.37007 1.00000
  O6 O 0.94639 0.31647 0.11066 1.00000
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