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Ti7Nb

Alexandria ALEX

Alex-ID: agm039865002 · Space group: R-3m (#166)

Basic Information

Formula
Ti7Nb
Alex-ID
agm039865002
Elements
2
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.64
ų
Cell a
7.9856
Å
Cell b
7.9856
Å
Cell c
7.9856
Å
α angle
33.56
°
β angle
33.56
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7Nb
Ti
7.00 · 87.5%
Nb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
0.0718
eV/atom
Corrected total energy
-64.7598
eV
Raw total energy
-64.7598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7815
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB7_12_spg166

Decomposition

TiNb7 Ti

Computed at

2024-10-15 14:30:13.124423

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: agm039865002).

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 agm039865002
data_agm039865002
_cell_length_a     7.98556
_cell_length_b     7.98556
_cell_length_c     7.98556
_cell_angle_alpha  33.56295
_cell_angle_beta   33.56295
_cell_angle_gamma  33.56295
_cell_volume       138.63796
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.73988 0.73988 0.73988 1.00000
  Ti3 Ti 0.26012 0.26012 0.26012 1.00000
  Ti4 Ti 0.38711 0.38711 0.38711 1.00000
  Ti5 Ti 0.87539 0.87539 0.87539 1.00000
  Ti6 Ti 0.12461 0.12461 0.12461 1.00000
  Ti7 Ti 0.61289 0.61289 0.61289 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
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