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Ta2Ti8Nb

Alexandria ALEX

Alex-ID: agm014941248 · Space group: P-1 (#2)

Basic Information

Formula
Ta2Ti8Nb
Alex-ID
agm014941248
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
192.25
ų
Cell a
5.4061
Å
Cell b
5.3784
Å
Cell c
7.2538
Å
α angle
111.23
°
β angle
101.89
°
γ angle
83.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ti8Nb
Ta
2.00 · 18.2%
Ti
8.00 · 72.7%
Nb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
0.0695
eV/atom
Corrected total energy
-96.1702
eV
Raw total energy
-96.1702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8514
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C8_891_spg164

Decomposition

Ta2Nb Ti

Computed at

2024-10-22 04:11:19.805144

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: agm014941248).

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 agm014941248
data_agm014941248
_cell_length_a     5.40607
_cell_length_b     5.37838
_cell_length_c     7.25377
_cell_angle_alpha  111.22819
_cell_angle_beta   101.88932
_cell_angle_gamma  83.79686
_cell_volume       192.25152
_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 0.91273 0.54107 0.18148 1.00000
  Ta2 Ta 0.08727 0.45893 0.81852 1.00000
  Ti1 Ti 0.80906 0.09304 0.38289 1.00000
  Ti2 Ti 0.72389 0.65331 0.53171 1.00000
  Ti3 Ti 0.64217 0.18870 0.76462 1.00000
  Ti4 Ti 0.35783 0.81130 0.23538 1.00000
  Ti5 Ti 0.27611 0.34669 0.46829 1.00000
  Ti6 Ti 0.19094 0.90696 0.61711 1.00000
  Ti7 Ti 0.55970 0.72662 0.88975 1.00000
  Ti8 Ti 0.44030 0.27338 0.11025 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
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