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Cr(WO4)2

Alexandria ALEX

Alex-ID: agm005508479 · Space group: P-1 (#2)

Basic Information

Formula
Cr(WO4)2
Alex-ID
agm005508479
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
163.15
ų
Cell a
4.9671
Å
Cell b
5.1465
Å
Cell c
7.0545
Å
α angle
109.97
°
β angle
90.79
°
γ angle
104.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(WO4)2
Cr
1.00 · 9.1%
W
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
-1.9690
eV/atom
Corrected total energy
-96.8540
eV
Raw total energy
-80.5206
eV

Electronic Structure

Indirect band gap
1.0359
eV
Direct band gap
1.1155
eV
DOS at Fermi level
-0.0122
Total magnetisation
1.9423
μB

Additional Information

Prototype ID

AB2C8_159_spg2

Decomposition

WO3 CrO2

Computed at

2023-03-15 11:23:29.972226

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: agm005508479).

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 agm005508479
data_agm005508479
_cell_length_a     4.96713
_cell_length_b     5.14650
_cell_length_c     7.05450
_cell_angle_alpha  109.97007
_cell_angle_beta   90.79371
_cell_angle_gamma  104.45949
_cell_volume       163.14793
_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 0.50000 0.00000 0.00000 1.00000
  W1 W 0.23998 0.52739 0.17514 1.00000
  W2 W 0.76002 0.47261 0.82486 1.00000
  O1 O 0.16176 0.72819 0.40795 1.00000
  O2 O 0.38006 0.25667 0.23133 1.00000
  O3 O 0.13044 0.71515 0.97050 1.00000
  O4 O 0.40733 0.22487 0.85629 1.00000
  O5 O 0.61994 0.74333 0.76867 1.00000
  O6 O 0.83824 0.27181 0.59205 1.00000
  O7 O 0.86956 0.28485 0.02950 1.00000
  O8 O 0.59267 0.77513 0.14371 1.00000
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