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Ta8TiNb6

Alexandria ALEX

Alex-ID: agm006010107 · Space group: P-3 (#147)

Basic Information

Formula
Ta8TiNb6
Alex-ID
agm006010107
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
287.94
ų
Cell a
5.5272
Å
Cell b
7.7560
Å
Cell c
7.7560
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta8TiNb6
Ta
8.00 · 53.3%
Ti
1.00 · 6.7%
Nb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.3322
eV/atom
Formation energy
0.3130
eV/atom
Corrected total energy
-158.4388
eV
Raw total energy
-158.4388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4653
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_181_spg147

Decomposition

Ta2Nb Ti TaNb4

Computed at

2023-08-31 17:28:56.430822

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: agm006010107).

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 agm006010107
data_agm006010107
_cell_length_a     5.52718
_cell_length_b     7.75597
_cell_length_c     7.75597
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.94304
_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 0.86465 0.00742 0.29761 1.00000
  Ta2 Ta 0.86465 0.70239 0.70981 1.00000
  Ta3 Ta 0.86465 0.29019 0.99258 1.00000
  Ta4 Ta 0.13535 0.99258 0.70239 1.00000
  Ta5 Ta 0.13535 0.29761 0.29019 1.00000
  Ta6 Ta 0.13535 0.70981 0.00742 1.00000
  Ta7 Ta 0.87048 0.33333 0.66667 1.00000
  Ta8 Ta 0.12952 0.66667 0.33333 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.62737 0.66948 0.09730 1.00000
  Nb2 Nb 0.62737 0.90270 0.57218 1.00000
  Nb3 Nb 0.62737 0.42782 0.33052 1.00000
  Nb4 Nb 0.37263 0.33052 0.90270 1.00000
  Nb5 Nb 0.37263 0.09730 0.42782 1.00000
  Nb6 Nb 0.37263 0.57218 0.66948 1.00000
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