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TaO3

Alexandria ALEX

Alex-ID: agm005285649 · Space group: Pm-3m (#221)

Basic Information

Formula
TaO3
Alex-ID
agm005285649
Elements
2
Sites
16
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
248.56
ų
Cell a
6.8604
Å
Cell b
6.8604
Å
Cell c
6.8604
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaO3
Ta
4.00 · 25.0%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1366
eV/atom
Formation energy
-2.7859
eV/atom
Corrected total energy
-151.4840
eV
Raw total energy
-143.0565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9427
Total magnetisation
4.0669
μB

Additional Information

Prototype ID

AB3_980_spg140

Decomposition

Ta2O5 O2

Computed at

2023-05-07 09:07:32.636388

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: agm005285649).

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 agm005285649
data_agm005285649
_cell_length_a     6.86043
_cell_length_b     6.86043
_cell_length_c     6.86043
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       248.56061
_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 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.50000 0.00000 0.00000 1.00000
  Ta3 Ta 0.50000 0.50000 0.50000 1.00000
  Ta4 Ta 0.00000 0.50000 0.00000 1.00000
  O1 O 0.74990 0.24986 0.99975 1.00000
  O2 O 0.75014 0.00025 0.25010 1.00000
  O3 O 0.25010 0.24986 0.49996 1.00000
  O4 O 0.00025 0.25010 0.75014 1.00000
  O5 O 0.75014 0.50004 0.74990 1.00000
  O6 O 0.49996 0.25010 0.24986 1.00000
  O7 O 0.50004 0.74990 0.75014 1.00000
  O8 O 0.24986 0.49996 0.25010 1.00000
  O9 O 0.99975 0.74990 0.24986 1.00000
  O10 O 0.74990 0.75014 0.50004 1.00000
  O11 O 0.24986 0.99975 0.74990 1.00000
  O12 O 0.25010 0.75014 0.00025 1.00000
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