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YTa(WO4)2

Alexandria ALEX

Alex-ID: agm005229405 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
YTa(WO4)2
Alex-ID
agm005229405
Elements
4
Sites
24
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
308.74
ų
Cell a
5.8501
Å
Cell b
5.4874
Å
Cell c
10.9310
Å
α angle
61.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTa(WO4)2
Y
2.00 · 8.3%
Ta
2.00 · 8.3%
W
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-2.7793
eV/atom
Corrected total energy
-234.4791
eV
Raw total energy
-205.8384
eV

Electronic Structure

Indirect band gap
1.9480
eV
Direct band gap
2.0777
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D8_36_spg13

Decomposition

YTaO4 WO2

Computed at

2023-05-10 03:08:55.666581

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: agm005229405).

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 agm005229405
data_agm005229405
_cell_length_a     5.85014
_cell_length_b     5.48744
_cell_length_c     10.93096
_cell_angle_alpha  61.62242
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.74183
_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
  Y1 Y 0.33852 0.50000 0.25000 1.00000
  Y2 Y 0.66148 0.50000 0.75000 1.00000
  Ta1 Ta 0.66202 0.00000 0.25000 1.00000
  Ta2 Ta 0.33798 0.00000 0.75000 1.00000
  W1 W 0.84970 0.75542 0.99987 1.00000
  W2 W 0.84970 0.24458 0.50013 1.00000
  W3 W 0.15030 0.24458 0.00013 1.00000
  W4 W 0.15030 0.75542 0.49987 1.00000
  O1 O 0.64214 0.20128 0.35991 1.00000
  O2 O 0.64214 0.79872 0.14009 1.00000
  O3 O 0.35786 0.79872 0.64009 1.00000
  O4 O 0.35786 0.20128 0.85991 1.00000
  O5 O 0.11206 0.70592 0.88122 1.00000
  O6 O 0.11206 0.29408 0.61878 1.00000
  O7 O 0.88794 0.29408 0.11878 1.00000
  O8 O 0.88794 0.70592 0.38122 1.00000
  O9 O 0.40420 0.74764 0.36810 1.00000
  O10 O 0.40420 0.25236 0.13190 1.00000
  O11 O 0.59580 0.25236 0.63190 1.00000
  O12 O 0.59580 0.74764 0.86810 1.00000
  O13 O 0.11257 0.18595 0.39625 1.00000
  O14 O 0.88743 0.81405 0.60375 1.00000
  O15 O 0.11257 0.81405 0.10375 1.00000
  O16 O 0.88743 0.18595 0.89625 1.00000
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