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Ta2O

Alexandria ALEX

Alex-ID: agm005243380 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Ta2O
Alex-ID
agm005243380
Elements
2
Sites
12
Space group
I-43m (#217)
Crystal system
cubic
Volume
213.32
ų
Cell a
6.5195
Å
Cell b
6.5195
Å
Cell c
6.5195
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2O
Ta
8.00 · 66.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
1.7743
eV/atom
Formation energy
0.2157
eV/atom
Corrected total energy
-112.0661
eV
Raw total energy
-109.2569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5296
Total magnetisation
0.0150
μB

Additional Information

Prototype ID

AB2_2343_spg217

Decomposition

Ta2O5 Ta

Computed at

2023-05-06 00:48:52.074399

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: agm005243380).

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 agm005243380
data_agm005243380
_cell_length_a     6.51952
_cell_length_b     6.51952
_cell_length_c     6.51952
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       213.31636
_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 0.57032 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.57032 1.00000
  Ta3 Ta 0.57032 0.00000 0.00000 1.00000
  Ta4 Ta 0.42968 0.42968 0.42968 1.00000
  Ta5 Ta 0.50000 0.00000 0.50000 1.00000
  Ta6 Ta 0.50000 0.50000 0.00000 1.00000
  Ta7 Ta 0.00000 0.50000 0.50000 1.00000
  Ta8 Ta 0.00000 0.00000 0.00000 1.00000
  O1 O 0.71188 0.71188 0.71188 1.00000
  O2 O 0.28812 0.00000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.28812 1.00000
  O4 O 0.00000 0.28812 0.00000 1.00000
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