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Ta2TiNb7

Alexandria ALEX

Alex-ID: agm046971044 · Space group: C2/m (#12)

Basic Information

Formula
Ta2TiNb7
Alex-ID
agm046971044
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.69
ų
Cell a
7.3952
Å
Cell b
7.3952
Å
Cell c
5.7382
Å
α angle
74.91
°
β angle
74.91
°
γ angle
36.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2TiNb7
Ta
2.00 · 20.0%
Ti
1.00 · 10.0%
Nb
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.0121
eV/atom
Corrected total energy
-102.2091
eV
Raw total energy
-102.2091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2869
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C7_395_spg2

Decomposition

Ta2Nb Ti TaNb4

Computed at

2024-10-22 23:11:52.120639

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: agm046971044).

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 agm046971044
data_agm046971044
_cell_length_a     7.39522
_cell_length_b     7.39522
_cell_length_c     5.73825
_cell_angle_alpha  74.91121
_cell_angle_beta   74.91121
_cell_angle_gamma  36.77893
_cell_volume       180.68551
_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 0.80130 0.80130 0.30512 1.00000
  Ta2 Ta 0.19870 0.19870 0.69488 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.20034 0.20034 0.19742 1.00000
  Nb2 Nb 0.79966 0.79966 0.80258 1.00000
  Nb3 Nb 0.59971 0.59971 0.10562 1.00000
  Nb4 Nb 0.40029 0.40029 0.89438 1.00000
  Nb5 Nb 0.40069 0.40069 0.39731 1.00000
  Nb6 Nb 0.59931 0.59931 0.60269 1.00000
  Nb7 Nb 0.00000 0.00000 0.00000 1.00000
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