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Ca(WO2)4

Alexandria ALEX

Alex-ID: agm005516513 · Space group: P1 (#1)

Basic Information

Formula
Ca(WO2)4
Alex-ID
agm005516513
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
188.88
ų
Cell a
3.3169
Å
Cell b
7.6411
Å
Cell c
7.8511
Å
α angle
93.74
°
β angle
102.37
°
γ angle
101.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(WO2)4
Ca
1.00 · 7.7%
O
8.00 · 61.5%
W
4.00 · 30.8%

Energy & Stability

Energy above hull
0.3067
eV/atom
Formation energy
-1.9072
eV/atom
Corrected total energy
-118.2736
eV
Raw total energy
-95.2512
eV

Electronic Structure

Indirect band gap
1.2797
eV
Direct band gap
1.4179
eV
DOS at Fermi level
-0.0008
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB4C8_7_spg8

Decomposition

CaWO4 WO2 W

Computed at

2023-06-02 02:40:08

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: agm005516513).

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 agm005516513
data_agm005516513
_cell_length_a     3.31692
_cell_length_b     7.64114
_cell_length_c     7.85113
_cell_angle_alpha  93.74106
_cell_angle_beta   102.37107
_cell_angle_gamma  101.97736
_cell_volume       188.87827
_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
  Ca1 Ca 0.50763 0.11094 0.89621 1.00000
  O1 O 0.48368 0.29726 0.63982 1.00000
  O2 O 0.22959 0.65945 0.78809 1.00000
  O3 O 0.80754 0.33625 0.30385 1.00000
  O4 O 0.55257 0.66392 0.44931 1.00000
  O5 O 0.83669 0.98635 0.69608 1.00000
  O6 O 0.88806 0.62340 0.13135 1.00000
  O7 O 0.19026 0.02598 0.39615 1.00000
  O8 O 0.16237 0.33617 0.97229 1.00000
  W1 W 0.18046 0.80713 0.56803 1.00000
  W2 W 0.36192 0.49418 0.22900 1.00000
  W3 W 0.69454 0.50875 0.86054 1.00000
  W4 W 0.83109 0.17410 0.49993 1.00000
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