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AlNi(WO4)2

Alexandria ALEX

Alex-ID: agm005256499 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
AlNi(WO4)2
Alex-ID
agm005256499
Elements
4
Sites
24
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
257.35
ų
Cell a
5.5946
Å
Cell b
5.0258
Å
Cell c
10.3458
Å
α angle
62.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlNi(WO4)2
Al
2.00 · 8.3%
Ni
2.00 · 8.3%
W
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-2.1502
eV/atom
Corrected total energy
-201.8083
eV
Raw total energy
-168.8396
eV

Electronic Structure

Indirect band gap
0.2384
eV
Direct band gap
0.4328
eV
DOS at Fermi level
0.5306
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D8_36_spg13

Decomposition

NiWO4 WO3 Al2O3 Ni

Computed at

2023-05-10 02:44:16.002565

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: agm005256499).

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 agm005256499
data_agm005256499
_cell_length_a     5.59461
_cell_length_b     5.02577
_cell_length_c     10.34575
_cell_angle_alpha  62.21321
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.35045
_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
  Al1 Al 0.35526 0.50000 0.75000 1.00000
  Al2 Al 0.64474 0.50000 0.25000 1.00000
  Ni1 Ni 0.64393 0.00000 0.75000 1.00000
  Ni2 Ni 0.35607 0.00000 0.25000 1.00000
  W1 W 0.83920 0.75953 0.49631 1.00000
  W2 W 0.83920 0.24047 0.00369 1.00000
  W3 W 0.16080 0.24047 0.50369 1.00000
  W4 W 0.16080 0.75953 0.99631 1.00000
  O1 O 0.61507 0.23976 0.86848 1.00000
  O2 O 0.61507 0.76024 0.63152 1.00000
  O3 O 0.38493 0.76024 0.13152 1.00000
  O4 O 0.38493 0.23976 0.36848 1.00000
  O5 O 0.11748 0.69134 0.39146 1.00000
  O6 O 0.11748 0.30866 0.10854 1.00000
  O7 O 0.88252 0.30866 0.60854 1.00000
  O8 O 0.88252 0.69134 0.89146 1.00000
  O9 O 0.36897 0.70837 0.86292 1.00000
  O10 O 0.36897 0.29163 0.63708 1.00000
  O11 O 0.63103 0.29163 0.13708 1.00000
  O12 O 0.63103 0.70837 0.36292 1.00000
  O13 O 0.12753 0.20434 0.87823 1.00000
  O14 O 0.87247 0.79566 0.12177 1.00000
  O15 O 0.12753 0.79566 0.62177 1.00000
  O16 O 0.87247 0.20434 0.37823 1.00000
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