Ca(WO2)2

Alexandria ALEX

Alex-ID: agm005290773 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Ca(WO2)2

Alex-ID

agm005290773

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

362.05

Å³

Cell a

3.2873

Cell b

9.5873

Cell c

11.4877

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca(WO2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.3198

eV/atom

Formation energy

-2.0333

eV/atom

Corrected total energy

-247.8973

Raw total energy

-201.8526

Electronic Structure

Indirect band gap

1.5378

Direct band gap

1.5378

DOS at Fermi level

-0.0001

Total magnetisation

24.0000

μB

Additional Information

Prototype ID

AB2C4_7_spg62

Decomposition

CaWO4 W

Computed at

2023-05-11 22:46:33.748082

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: agm005290773).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005290773
data_agm005290773
_cell_length_a     3.28730
_cell_length_b     9.58733
_cell_length_c     11.48766
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.05025
_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 0.75000 0.73802 0.84627 1.00000
  Ca2 Ca 0.25000 0.26198 0.15373 1.00000
  Ca3 Ca 0.75000 0.23802 0.65373 1.00000
  Ca4 Ca 0.25000 0.76198 0.34627 1.00000
  W1 W 0.25000 0.91014 0.60209 1.00000
  W2 W 0.75000 0.58986 0.10209 1.00000
  W3 W 0.25000 0.41014 0.89791 1.00000
  W4 W 0.75000 0.08986 0.39791 1.00000
  W5 W 0.75000 0.05906 0.88234 1.00000
  W6 W 0.25000 0.94094 0.11766 1.00000
  W7 W 0.75000 0.55906 0.61766 1.00000
  W8 W 0.25000 0.44094 0.38234 1.00000
  O1 O 0.25000 0.41453 0.57380 1.00000
  O2 O 0.75000 0.58547 0.42620 1.00000
  O3 O 0.25000 0.91453 0.92620 1.00000
  O4 O 0.75000 0.08547 0.07380 1.00000
  O5 O 0.25000 0.53442 0.21298 1.00000
  O6 O 0.75000 0.46558 0.78702 1.00000
  O7 O 0.25000 0.03442 0.28702 1.00000
  O8 O 0.75000 0.96558 0.71298 1.00000
  O9 O 0.25000 0.12110 0.52708 1.00000
  O10 O 0.75000 0.87890 0.47292 1.00000
  O11 O 0.25000 0.62110 0.97292 1.00000
  O12 O 0.75000 0.37890 0.02708 1.00000
  O13 O 0.75000 0.30220 0.32174 1.00000
  O14 O 0.25000 0.69780 0.67826 1.00000
  O15 O 0.25000 0.19780 0.82174 1.00000
  O16 O 0.75000 0.80220 0.17826 1.00000

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