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Ca(WO2)2

Alexandria ALEX

Alex-ID: agm005287951 · Space group: Imma (#74)

Basic Information

Formula
Ca(WO2)2
Alex-ID
agm005287951
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
196.26
ų
Cell a
6.5050
Å
Cell b
6.5050
Å
Cell c
6.5050
Å
α angle
121.43
°
β angle
117.21
°
γ angle
91.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(WO2)2
Ca
2.00 · 14.3%
W
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.5377
eV/atom
Formation energy
-1.8153
eV/atom
Corrected total energy
-120.8971
eV
Raw total energy
-97.8748
eV

Electronic Structure

Indirect band gap
0.3671
eV
Direct band gap
0.5199
eV
DOS at Fermi level
0.0673
Total magnetisation
12.0006
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

CaWO4 W

Computed at

2023-05-06 18:35:12.780604

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: agm005287951).

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 agm005287951
data_agm005287951
_cell_length_a     6.50501
_cell_length_b     6.50501
_cell_length_c     6.50501
_cell_angle_alpha  121.43393
_cell_angle_beta   117.21007
_cell_angle_gamma  91.21652
_cell_volume       196.25980
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  W1 W 0.89566 0.14566 0.75000 1.00000
  W2 W 0.10434 0.85434 0.25000 1.00000
  W3 W 0.50000 0.00000 0.00000 1.00000
  W4 W 0.50000 0.50000 0.50000 1.00000
  O1 O 0.26039 0.76481 0.00443 1.00000
  O2 O 0.73203 0.76174 0.97029 1.00000
  O3 O 0.26039 0.25596 0.49557 1.00000
  O4 O 0.29145 0.76174 0.52971 1.00000
  O5 O 0.70855 0.23826 0.47029 1.00000
  O6 O 0.26797 0.23826 0.02971 1.00000
  O7 O 0.73961 0.74404 0.50443 1.00000
  O8 O 0.73961 0.23519 0.99557 1.00000
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