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Ta(WO4)2

Alexandria ALEX

Alex-ID: agm005255890 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
Ta(WO4)2
Alex-ID
agm005255890
Elements
3
Sites
22
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
286.72
ų
Cell a
5.8680
Å
Cell b
5.1961
Å
Cell c
10.6754
Å
α angle
61.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(WO4)2
Ta
2.00 · 9.1%
W
4.00 · 18.2%
O
16.00 · 72.7%

Energy & Stability

Energy above hull
0.1460
eV/atom
Formation energy
-2.3800
eV/atom
Corrected total energy
-207.2099
eV
Raw total energy
-178.5693
eV

Electronic Structure

Indirect band gap
0.0610
eV
Direct band gap
0.1181
eV
DOS at Fermi level
1.1706
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C8_55_spg13

Decomposition

Ta2WO8 WO2 WO3

Computed at

2023-05-09 06:40:38.919520

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: agm005255890).

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 agm005255890
data_agm005255890
_cell_length_a     5.86798
_cell_length_b     5.19608
_cell_length_c     10.67545
_cell_angle_alpha  61.74550
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.71758
_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
  Ta1 Ta 0.60288 0.50000 0.25000 1.00000
  Ta2 Ta 0.39712 0.50000 0.75000 1.00000
  W1 W 0.85687 0.75120 0.48721 1.00000
  W2 W 0.85687 0.24880 0.01279 1.00000
  W3 W 0.14313 0.24880 0.51279 1.00000
  W4 W 0.14313 0.75120 0.98721 1.00000
  O1 O 0.65337 0.28955 0.14114 1.00000
  O2 O 0.65337 0.71045 0.35886 1.00000
  O3 O 0.34663 0.71045 0.85886 1.00000
  O4 O 0.34663 0.28955 0.64114 1.00000
  O5 O 0.12504 0.81687 0.60849 1.00000
  O6 O 0.12504 0.18313 0.89151 1.00000
  O7 O 0.87496 0.18313 0.39151 1.00000
  O8 O 0.87496 0.81687 0.10849 1.00000
  O9 O 0.38285 0.74438 0.11723 1.00000
  O10 O 0.38285 0.25562 0.38277 1.00000
  O11 O 0.61715 0.25562 0.88277 1.00000
  O12 O 0.61715 0.74438 0.61723 1.00000
  O13 O 0.10696 0.33120 0.10931 1.00000
  O14 O 0.89304 0.66880 0.89069 1.00000
  O15 O 0.10696 0.66880 0.39069 1.00000
  O16 O 0.89304 0.33120 0.60931 1.00000
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