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CaW2O7

Alexandria ALEX

Alex-ID: agm005237953 · Space group: P2_1 (#4)

Basic Information

Formula
CaW2O7
Alex-ID
agm005237953
Elements
3
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
396.85
ų
Cell a
7.4948
Å
Cell b
7.4962
Å
Cell c
7.1833
Å
α angle
79.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaW2O7
Ca
2.00 · 10.0%
W
4.00 · 20.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
-2.3500
eV/atom
Corrected total energy
-172.2313
eV
Raw total energy
-144.9953
eV

Electronic Structure

Indirect band gap
4.1387
eV
Direct band gap
4.1552
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1089
μB

Additional Information

Prototype ID

AB2C7_168_spg4

Decomposition

CaWO4 WO3

Computed at

2023-05-08 16:59:40.912346

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: agm005237953).

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 agm005237953
data_agm005237953
_cell_length_a     7.49476
_cell_length_b     7.49617
_cell_length_c     7.18326
_cell_angle_alpha  79.53217
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       396.85299
_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 0.90199 0.03674 0.36644 1.00000
  Ca2 Ca 0.40199 0.96326 0.63356 1.00000
  W1 W 0.89419 0.90664 0.85128 1.00000
  W2 W 0.39419 0.09336 0.14872 1.00000
  W3 W 0.30259 0.43790 0.74780 1.00000
  W4 W 0.80259 0.56210 0.25220 1.00000
  O1 O 0.57078 0.53298 0.26952 1.00000
  O2 O 0.07078 0.46702 0.73048 1.00000
  O3 O 0.21774 0.01935 0.31544 1.00000
  O4 O 0.71774 0.98065 0.68456 1.00000
  O5 O 0.91130 0.34649 0.32674 1.00000
  O6 O 0.41130 0.65351 0.67326 1.00000
  O7 O 0.58989 0.06568 0.29491 1.00000
  O8 O 0.08989 0.93432 0.70509 1.00000
  O9 O 0.86874 0.72640 0.39253 1.00000
  O10 O 0.36874 0.27360 0.60747 1.00000
  O11 O 0.85935 0.66806 0.99019 1.00000
  O12 O 0.35935 0.33194 0.00981 1.00000
  O13 O 0.90848 0.05118 0.02205 1.00000
  O14 O 0.40848 0.94882 0.97795 1.00000
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