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Ti7Nb5

Alexandria ALEX

Alex-ID: agm038947430 · Space group: C2/m (#12)

Basic Information

Formula
Ti7Nb5
Alex-ID
agm038947430
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.64
ų
Cell a
5.4182
Å
Cell b
5.4182
Å
Cell c
9.9146
Å
α angle
72.05
°
β angle
72.05
°
γ angle
50.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7Nb5
Ti
7.00 · 58.3%
Nb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
0.0275
eV/atom
Corrected total energy
-105.2836
eV
Raw total energy
-105.2836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3873
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A5B7_12_spg1

Decomposition

TiNb7 Ti

Computed at

2024-10-15 09:24:30.405657

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: agm038947430).

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 agm038947430
data_agm038947430
_cell_length_a     5.41822
_cell_length_b     5.41822
_cell_length_c     9.91461
_cell_angle_alpha  72.05051
_cell_angle_beta   72.05051
_cell_angle_gamma  50.32555
_cell_volume       210.64187
_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 0.16462 0.16462 0.01380 1.00000
  Ti2 Ti 0.83538 0.83538 0.98620 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Ti4 Ti 0.58701 0.58701 0.24157 1.00000
  Ti5 Ti 0.66008 0.66008 0.49915 1.00000
  Ti6 Ti 0.33992 0.33992 0.50085 1.00000
  Ti7 Ti 0.41299 0.41299 0.75843 1.00000
  Nb1 Nb 0.08823 0.08823 0.75012 1.00000
  Nb2 Nb 0.74560 0.74560 0.74398 1.00000
  Nb3 Nb 0.25440 0.25440 0.25602 1.00000
  Nb4 Nb 0.91177 0.91177 0.24988 1.00000
  Nb5 Nb 0.00000 0.00000 0.50000 1.00000
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