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Ti3Nb5

Alexandria ALEX

Alex-ID: agm018096569 · Space group: Immm (#71)

Basic Information

Formula
Ti3Nb5
Alex-ID
agm018096569
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.31
ų
Cell a
9.6856
Å
Cell b
9.6856
Å
Cell c
9.6856
Å
α angle
160.33
°
β angle
152.24
°
γ angle
34.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Nb5
Ti
3.00 · 37.5%
Nb
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
0.0026
eV/atom
Corrected total energy
-74.0129
eV
Raw total energy
-74.0129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_368_spg5

Decomposition

TiNb7 Ti

Computed at

2024-10-15 09:08:19.385200

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: agm018096569).

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 agm018096569
data_agm018096569
_cell_length_a     9.68556
_cell_length_b     9.68556
_cell_length_c     9.68556
_cell_angle_alpha  160.33303
_cell_angle_beta   152.23840
_cell_angle_gamma  34.25322
_cell_volume       142.30542
_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 0.87163 0.37163 0.50000 1.00000
  Ti3 Ti 0.12837 0.62837 0.50000 1.00000
  Nb1 Nb 0.62140 0.12140 0.50000 1.00000
  Nb2 Nb 0.37860 0.87860 0.50000 1.00000
  Nb3 Nb 0.25418 0.25418 0.00000 1.00000
  Nb4 Nb 0.74582 0.74582 0.00000 1.00000
  Nb5 Nb 0.50000 0.50000 0.00000 1.00000
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