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CaWO2

Alexandria ALEX

Alex-ID: agm005221397 · Space group: C2/m (#12)

Basic Information

Formula
CaWO2
Alex-ID
agm005221397
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.04
ų
Cell a
3.3818
Å
Cell b
9.4791
Å
Cell c
9.2535
Å
α angle
104.73
°
β angle
90.15
°
γ angle
100.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaWO2
Ca
4.00 · 25.0%
W
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.8411
eV/atom
Formation energy
-1.7224
eV/atom
Corrected total energy
-127.0450
eV
Raw total energy
-104.0226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0670
eV
DOS at Fermi level
1.2502
Total magnetisation
12.8062
μB

Additional Information

Prototype ID

ABC2_7573_spg2

Decomposition

Ca3WO6 W

Computed at

2023-05-07 08:55:22.865971

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: agm005221397).

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 agm005221397
data_agm005221397
_cell_length_a     3.38179
_cell_length_b     9.47908
_cell_length_c     9.25352
_cell_angle_alpha  104.73495
_cell_angle_beta   90.15409
_cell_angle_gamma  100.14350
_cell_volume       282.04267
_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 0.39902 0.29550 0.93619 1.00000
  Ca2 Ca 0.60098 0.70450 0.06381 1.00000
  Ca3 Ca 0.30470 0.11487 0.25997 1.00000
  Ca4 Ca 0.69530 0.88513 0.74003 1.00000
  W1 W 0.01132 0.52535 0.75989 1.00000
  W2 W 0.32133 0.14292 0.61315 1.00000
  W3 W 0.67867 0.85708 0.38685 1.00000
  W4 W 0.98868 0.47465 0.24011 1.00000
  O1 O 0.56266 0.62356 0.29601 1.00000
  O2 O 0.19781 0.89329 0.55411 1.00000
  O3 O 0.80219 0.10671 0.44589 1.00000
  O4 O 0.43734 0.37644 0.70399 1.00000
  O5 O 0.58823 0.68046 0.81298 1.00000
  O6 O 0.82326 0.14461 0.76747 1.00000
  O7 O 0.41177 0.31954 0.18702 1.00000
  O8 O 0.17674 0.85539 0.23253 1.00000
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