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Ta6O

Alexandria ALEX

Alex-ID: agm005264061 · Space group: C2/m (#12)

Basic Information

Formula
Ta6O
Alex-ID
agm005264061
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.90
ų
Cell a
5.4346
Å
Cell b
5.4346
Å
Cell c
4.8991
Å
α angle
87.36
°
β angle
87.36
°
γ angle
126.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6O
Ta
6.00 · 85.7%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.6518
eV/atom
Corrected total energy
-80.6367
eV
Raw total energy
-79.9344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
3.4334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_125_spg12

Decomposition

Ta2O5 Ta

Computed at

2023-05-06 20:16:19.175620

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: agm005264061).

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 agm005264061
data_agm005264061
_cell_length_a     5.43456
_cell_length_b     5.43456
_cell_length_c     4.89910
_cell_angle_alpha  87.36433
_cell_angle_beta   87.36433
_cell_angle_gamma  126.36882
_cell_volume       115.90182
_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 0.28700 0.28700 0.28233 1.00000
  Ta2 Ta 0.71300 0.71300 0.71767 1.00000
  Ta3 Ta 0.92745 0.59229 0.24539 1.00000
  Ta4 Ta 0.40771 0.07255 0.75461 1.00000
  Ta5 Ta 0.59229 0.92745 0.24539 1.00000
  Ta6 Ta 0.07255 0.40771 0.75461 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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