AlCu3(WO3)4

Alexandria ALEX

Alex-ID: agm005291402 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

AlCu3(WO3)4

Alex-ID

agm005291402

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

231.36

Å³

Cell a

6.6191

Cell b

6.6864

Cell c

6.7060

α angle

109.51

β angle

108.76

γ angle

109.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

AlCu3(WO3)4

1.00 · 5.0%

3.00 · 15.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.4469

eV/atom

Formation energy

-1.5273

eV/atom

Corrected total energy

-158.0831

Raw total energy

-132.2516

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0080

DOS at Fermi level

8.3805

Total magnetisation

4.1608

μB

Additional Information

Prototype ID

AB3C4D12_4_spg204

Decomposition

WO3 Al2O3 Cu WO2

Computed at

2023-05-08 07:42:48.443516

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: agm005291402).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005291402
data_agm005291402
_cell_length_a     6.61910
_cell_length_b     6.68635
_cell_length_c     6.70600
_cell_angle_alpha  109.50571
_cell_angle_beta   108.76065
_cell_angle_gamma  109.10268
_cell_volume       231.36136
_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 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
  W1 W 0.50000 0.50000 0.50000 1.00000
  W2 W 0.00000 0.00000 0.50000 1.00000
  W3 W 0.00000 0.50000 0.00000 1.00000
  W4 W 0.50000 0.00000 0.00000 1.00000
  O1 O 0.82093 0.51408 0.69777 1.00000
  O2 O 0.17907 0.48592 0.30223 1.00000
  O3 O 0.81176 0.11735 0.30279 1.00000
  O4 O 0.28821 0.79302 0.09878 1.00000
  O5 O 0.48911 0.31865 0.19575 1.00000
  O6 O 0.10863 0.28527 0.80619 1.00000
  O7 O 0.69212 0.82403 0.51716 1.00000
  O8 O 0.51089 0.68135 0.80425 1.00000
  O9 O 0.18824 0.88265 0.69721 1.00000
  O10 O 0.71179 0.20698 0.90122 1.00000
  O11 O 0.89137 0.71473 0.19381 1.00000
  O12 O 0.30788 0.17597 0.48284 1.00000

Get direct link