Cr(WO4)2

Alexandria ALEX

Alex-ID: agm005250185 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

Cr(WO4)2

Alex-ID

agm005250185

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

268.43

Å³

Cell a

5.7880

Cell b

5.0388

Cell c

10.4604

α angle

61.63

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cr(WO4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

Energy & Stability

Energy above hull

0.1511

eV/atom

Formation energy

-1.9831

eV/atom

Corrected total energy

-194.0192

Raw total energy

-161.3526

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0308

DOS at Fermi level

6.2168

Total magnetisation

3.9963

μB

Additional Information

Prototype ID

AB2C8_55_spg13

Decomposition

WO3 CrO2

Computed at

2023-05-09 06:19:29.494872

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: agm005250185).

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 agm005250185
data_agm005250185
_cell_length_a     5.78802
_cell_length_b     5.03877
_cell_length_c     10.46036
_cell_angle_alpha  61.62994
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.43108
_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
  Cr1 Cr 0.64771 0.50000 0.25000 1.00000
  Cr2 Cr 0.35229 0.50000 0.75000 1.00000
  W1 W 0.83225 0.26544 0.99371 1.00000
  W2 W 0.83225 0.73456 0.50629 1.00000
  W3 W 0.16775 0.73456 0.00629 1.00000
  W4 W 0.16775 0.26544 0.49371 1.00000
  O1 O 0.65903 0.71037 0.36107 1.00000
  O2 O 0.65903 0.28963 0.13893 1.00000
  O3 O 0.34097 0.28963 0.63893 1.00000
  O4 O 0.34097 0.71037 0.86107 1.00000
  O5 O 0.11163 0.18990 0.89102 1.00000
  O6 O 0.11163 0.81010 0.60898 1.00000
  O7 O 0.88837 0.81010 0.10898 1.00000
  O8 O 0.88837 0.18990 0.39102 1.00000
  O9 O 0.40296 0.25310 0.37983 1.00000
  O10 O 0.40296 0.74690 0.12017 1.00000
  O11 O 0.59704 0.74690 0.62017 1.00000
  O12 O 0.59704 0.25310 0.87983 1.00000
  O13 O 0.10818 0.67785 0.38688 1.00000
  O14 O 0.89182 0.32215 0.61312 1.00000
  O15 O 0.10818 0.32215 0.11312 1.00000
  O16 O 0.89182 0.67785 0.88688 1.00000

Get direct link