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Ni(WO4)2

Alexandria ALEX

Alex-ID: agm005508538 · Space group: P-1 (#2)

Basic Information

Formula
Ni(WO4)2
Alex-ID
agm005508538
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
145.39
ų
Cell a
5.2255
Å
Cell b
5.6947
Å
Cell c
5.9246
Å
α angle
108.61
°
β angle
90.11
°
γ angle
117.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(WO4)2
Ni
1.00 · 9.1%
W
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2301
eV/atom
Formation energy
-1.5692
eV/atom
Corrected total energy
-88.6171
eV
Raw total energy
-72.1328
eV

Electronic Structure

Indirect band gap
0.5336
eV
Direct band gap
0.5403
eV
DOS at Fermi level
-0.1603
Total magnetisation
4.0372
μB

Additional Information

Prototype ID

AB2C8_166_spg2

Decomposition

NiWO4 NiO8 WO3

Computed at

2023-03-15 10:54:40.051657

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: agm005508538).

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 agm005508538
data_agm005508538
_cell_length_a     5.22548
_cell_length_b     5.69470
_cell_length_c     5.92462
_cell_angle_alpha  108.60724
_cell_angle_beta   90.11320
_cell_angle_gamma  117.79847
_cell_volume       145.39334
_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
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  W1 W 0.25281 0.51394 0.34788 1.00000
  W2 W 0.74719 0.48606 0.65212 1.00000
  O1 O 0.82111 0.29334 0.32351 1.00000
  O2 O 0.70632 0.76984 0.88856 1.00000
  O3 O 0.67623 0.74114 0.49198 1.00000
  O4 O 0.28255 0.73192 0.17788 1.00000
  O5 O 0.17889 0.70666 0.67649 1.00000
  O6 O 0.32377 0.25886 0.50802 1.00000
  O7 O 0.71745 0.26808 0.82212 1.00000
  O8 O 0.29368 0.23016 0.11144 1.00000
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