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AlAg(WO4)2

Alexandria ALEX

Alex-ID: agm005246745 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
AlAg(WO4)2
Alex-ID
agm005246745
Elements
4
Sites
24
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
281.28
ų
Cell a
5.8643
Å
Cell b
5.1565
Å
Cell c
10.4419
Å
α angle
62.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-2.1003
eV/atom
Corrected total energy
-194.7451
eV
Raw total energy
-166.1044
eV

Electronic Structure

Indirect band gap
1.5235
eV
Direct band gap
1.5235
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_36_spg13

Decomposition

AlAgO2 WO3

Computed at

2023-05-10 02:04:12.879471

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: agm005246745).

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 agm005246745
data_agm005246745
_cell_length_a     5.86432
_cell_length_b     5.15653
_cell_length_c     10.44191
_cell_angle_alpha  62.97682
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.28496
_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 0.34188 0.50000 0.25000 1.00000
  Al2 Al 0.65812 0.50000 0.75000 1.00000
  Ag1 Ag 0.65517 0.00000 0.25000 1.00000
  Ag2 Ag 0.34483 0.00000 0.75000 1.00000
  W1 W 0.83253 0.74227 0.00002 1.00000
  W2 W 0.83253 0.25773 0.49998 1.00000
  W3 W 0.16747 0.25773 0.99998 1.00000
  W4 W 0.16747 0.74227 0.50002 1.00000
  O1 O 0.59348 0.27386 0.38091 1.00000
  O2 O 0.59348 0.72614 0.11909 1.00000
  O3 O 0.40652 0.72614 0.61909 1.00000
  O4 O 0.40652 0.27386 0.88091 1.00000
  O5 O 0.10002 0.65925 0.88923 1.00000
  O6 O 0.10002 0.34075 0.61077 1.00000
  O7 O 0.89998 0.34075 0.11077 1.00000
  O8 O 0.89998 0.65925 0.38923 1.00000
  O9 O 0.33442 0.70366 0.35822 1.00000
  O10 O 0.33442 0.29634 0.14178 1.00000
  O11 O 0.66558 0.29634 0.64178 1.00000
  O12 O 0.66558 0.70366 0.85822 1.00000
  O13 O 0.11601 0.18017 0.39437 1.00000
  O14 O 0.88399 0.81983 0.60563 1.00000
  O15 O 0.11601 0.81983 0.10563 1.00000
  O16 O 0.88399 0.18017 0.89437 1.00000
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