Cu2WO4

Alexandria ALEX

Alex-ID: agm005246784 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cu2WO4

Alex-ID

agm005246784

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

410.71

Å³

Cell a

8.9352

Cell b

6.2022

Cell c

9.2488

α angle

100.15

β angle

118.09

γ angle

104.58

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cu2WO4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.1582

eV/atom

Formation energy

-1.3413

eV/atom

Corrected total energy

-201.9812

Raw total energy

-173.3405

Electronic Structure

Indirect band gap

1.2750

Direct band gap

1.2886

DOS at Fermi level

-0.0047

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_2486_spg2

Decomposition

WO3 Cu CuO

Computed at

2023-05-12 11:28:32.665688

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: agm005246784).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005246784
data_agm005246784
_cell_length_a     8.93519
_cell_length_b     6.20218
_cell_length_c     9.24881
_cell_angle_alpha  100.15302
_cell_angle_beta   118.08661
_cell_angle_gamma  104.58082
_cell_volume       410.71239
_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
  Cu1 Cu 0.11225 0.91563 0.44523 1.00000
  Cu2 Cu 0.71895 0.18073 0.71681 1.00000
  Cu3 Cu 0.28105 0.81927 0.28319 1.00000
  Cu4 Cu 0.40613 0.82110 0.60739 1.00000
  Cu5 Cu 0.88775 0.08437 0.55477 1.00000
  Cu6 Cu 0.36294 0.54713 0.80537 1.00000
  Cu7 Cu 0.59387 0.17890 0.39261 1.00000
  Cu8 Cu 0.63706 0.45287 0.19463 1.00000
  W1 W 0.02660 0.29788 0.27514 1.00000
  W2 W 0.97340 0.70212 0.72486 1.00000
  W3 W 0.25697 0.21926 0.10915 1.00000
  W4 W 0.74303 0.78074 0.89085 1.00000
  O1 O 0.62683 0.00116 0.82229 1.00000
  O2 O 0.81718 0.34794 0.60833 1.00000
  O3 O 0.82956 0.37945 0.22091 1.00000
  O4 O 0.37317 0.99884 0.17771 1.00000
  O5 O 0.18282 0.65206 0.39167 1.00000
  O6 O 0.27041 0.27348 0.32829 1.00000
  O7 O 0.86042 0.95369 0.13211 1.00000
  O8 O 0.42109 0.49592 0.14028 1.00000
  O9 O 0.03140 0.27138 0.05100 1.00000
  O10 O 0.17044 0.62055 0.77909 1.00000
  O11 O 0.92907 0.79045 0.53059 1.00000
  O12 O 0.72959 0.72652 0.67171 1.00000
  O13 O 0.13958 0.04631 0.86789 1.00000
  O14 O 0.57891 0.50408 0.85972 1.00000
  O15 O 0.96860 0.72862 0.94900 1.00000
  O16 O 0.07093 0.20955 0.46941 1.00000

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