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AlCu(WO4)2

Alexandria ALEX

Alex-ID: agm005268095 · Space group: P-1 (#2)

Basic Information

Formula
AlCu(WO4)2
Alex-ID
agm005268095
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
137.35
ų
Cell a
5.0783
Å
Cell b
5.6038
Å
Cell c
5.6860
Å
α angle
109.52
°
β angle
90.83
°
γ angle
113.87
°

Composition

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

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-2.1152
eV/atom
Corrected total energy
-98.8605
eV
Raw total energy
-84.5401
eV

Electronic Structure

Indirect band gap
1.1811
eV
Direct band gap
1.2273
eV
DOS at Fermi level
-0.0025
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

AlCuO2 WO3

Computed at

2023-05-05 08:22:02.916638

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: agm005268095).

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 agm005268095
data_agm005268095
_cell_length_a     5.07829
_cell_length_b     5.60376
_cell_length_c     5.68598
_cell_angle_alpha  109.51820
_cell_angle_beta   90.82556
_cell_angle_gamma  113.87177
_cell_volume       137.34658
_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
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  W1 W 0.25049 0.50130 0.18507 1.00000
  W2 W 0.74951 0.49870 0.81493 1.00000
  O1 O 0.21381 0.78333 0.43956 1.00000
  O2 O 0.22639 0.24288 0.32542 1.00000
  O3 O 0.15688 0.69999 0.95635 1.00000
  O4 O 0.31946 0.28700 0.81422 1.00000
  O5 O 0.77361 0.75712 0.67458 1.00000
  O6 O 0.78619 0.21667 0.56044 1.00000
  O7 O 0.84312 0.30001 0.04365 1.00000
  O8 O 0.68054 0.71300 0.18578 1.00000
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