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AlAg(WO4)2

Alexandria ALEX

Alex-ID: agm005287611 · Space group: P-1 (#2)

Basic Information

Formula
AlAg(WO4)2
Alex-ID
agm005287611
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
143.78
ų
Cell a
5.1382
Å
Cell b
5.7177
Å
Cell c
5.6834
Å
α angle
110.87
°
β angle
91.76
°
γ angle
110.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlAg(WO4)2
Al
1.00 · 8.3%
Ag
1.00 · 8.3%
W
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1859
eV/atom
Formation energy
-2.0275
eV/atom
Corrected total energy
-96.4991
eV
Raw total energy
-82.1788
eV

Electronic Structure

Indirect band gap
1.5987
eV
Direct band gap
1.6544
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

AlAgO2 WO3

Computed at

2023-05-05 08:19:27.090039

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: agm005287611).

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 agm005287611
data_agm005287611
_cell_length_a     5.13818
_cell_length_b     5.71774
_cell_length_c     5.68342
_cell_angle_alpha  110.86770
_cell_angle_beta   91.75622
_cell_angle_gamma  110.53213
_cell_volume       143.78046
_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 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  W1 W 0.25340 0.50058 0.18688 1.00000
  W2 W 0.74660 0.49942 0.81312 1.00000
  O1 O 0.21667 0.79044 0.44163 1.00000
  O2 O 0.22685 0.25345 0.33197 1.00000
  O3 O 0.13230 0.68507 0.95642 1.00000
  O4 O 0.32775 0.29520 0.81591 1.00000
  O5 O 0.77315 0.74655 0.66803 1.00000
  O6 O 0.78333 0.20956 0.55837 1.00000
  O7 O 0.86770 0.31493 0.04358 1.00000
  O8 O 0.67225 0.70480 0.18409 1.00000
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