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CaWO2

Alexandria ALEX

Alex-ID: agm005288638 · Space group: P-1 (#2)

Basic Information

Formula
CaWO2
Alex-ID
agm005288638
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
220.91
ų
Cell a
2.9500
Å
Cell b
8.6156
Å
Cell c
8.9384
Å
α angle
88.81
°
β angle
100.34
°
γ angle
98.71
°

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
0.9668
eV/atom
Formation energy
-1.5968
eV/atom
Corrected total energy
-125.0346
eV
Raw total energy
-102.0123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
1.4743
Total magnetisation
0.4307
μB

Additional Information

Prototype ID

ABC2_6978_spg2

Decomposition

Ca3WO6 W

Computed at

2023-05-07 09:16:52.085806

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: agm005288638).

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 agm005288638
data_agm005288638
_cell_length_a     2.95001
_cell_length_b     8.61560
_cell_length_c     8.93840
_cell_angle_alpha  88.80716
_cell_angle_beta   100.33891
_cell_angle_gamma  98.70828
_cell_volume       220.90999
_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 0.85077 0.47594 0.73891 1.00000
  Ca2 Ca 0.14923 0.52406 0.26109 1.00000
  Ca3 Ca 0.64676 0.81207 0.97046 1.00000
  Ca4 Ca 0.35324 0.18793 0.02954 1.00000
  W1 W 0.08791 0.17514 0.39038 1.00000
  W2 W 0.65777 0.11142 0.68576 1.00000
  W3 W 0.34223 0.88858 0.31424 1.00000
  W4 W 0.91209 0.82486 0.60962 1.00000
  O1 O 0.30675 0.70247 0.46387 1.00000
  O2 O 0.85885 0.03609 0.17336 1.00000
  O3 O 0.14115 0.96391 0.82664 1.00000
  O4 O 0.69325 0.29753 0.53613 1.00000
  O5 O 0.55633 0.31587 0.25554 1.00000
  O6 O 0.28930 0.27212 0.79226 1.00000
  O7 O 0.44367 0.68413 0.74446 1.00000
  O8 O 0.71070 0.72788 0.20774 1.00000
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