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TaO3

Alexandria ALEX

Alex-ID: agm005497765 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TaO3
Alex-ID
agm005497765
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
70.56
ų
Cell a
4.6877
Å
Cell b
4.6877
Å
Cell c
3.7078
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaO3
Ta
2.00 · 25.0%
O
6.00 · 75.0%

Energy & Stability

Energy above hull
1.1099
eV/atom
Formation energy
-1.8126
eV/atom
Corrected total energy
-67.9556
eV
Raw total energy
-63.7418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1326
eV
DOS at Fermi level
2.7126
Total magnetisation
1.8515
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Ta2O5 O2

Computed at

2023-03-19 02:51:20.912312

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: agm005497765).

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 agm005497765
data_agm005497765
_cell_length_a     4.68770
_cell_length_b     4.68770
_cell_length_c     3.70779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       70.56106
_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 0.33333 0.66667 0.75000 1.00000
  Ta2 Ta 0.66667 0.33333 0.25000 1.00000
  O1 O 0.18033 0.36066 0.25000 1.00000
  O2 O 0.63934 0.81967 0.25000 1.00000
  O3 O 0.18033 0.81967 0.25000 1.00000
  O4 O 0.81967 0.63934 0.75000 1.00000
  O5 O 0.36066 0.18033 0.75000 1.00000
  O6 O 0.81967 0.18033 0.75000 1.00000
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