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Ti3Nb7

Alexandria ALEX

Alex-ID: agm003291310 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Ti3Nb7
Alex-ID
agm003291310
Elements
2
Sites
20
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
366.28
ų
Cell a
5.3882
Å
Cell b
8.8585
Å
Cell c
8.8603
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Nb7
Ti
6.00 · 30.0%
Nb
14.00 · 70.0%

Energy & Stability

Energy above hull
0.2258
eV/atom
Formation energy
0.2113
eV/atom
Corrected total energy
-184.1207
eV
Raw total energy
-184.1207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
29.5714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_58_spg194

Decomposition

TiNb7 Ti

Computed at

2022-01-17 09:57:48.411307

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: agm003291310).

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 agm003291310
data_agm003291310
_cell_length_a     5.38824
_cell_length_b     8.85854
_cell_length_c     8.86032
_cell_angle_alpha  119.99336
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       366.28417
_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 0.91585 0.21550 0.43100 1.00000
  Ti2 Ti 0.91585 0.21544 0.78455 1.00000
  Ti3 Ti 0.91585 0.56911 0.78455 1.00000
  Ti4 Ti 0.41585 0.78450 0.56900 1.00000
  Ti5 Ti 0.41585 0.78456 0.21545 1.00000
  Ti6 Ti 0.41585 0.43089 0.21545 1.00000
  Nb1 Nb 0.91568 0.66662 0.33325 1.00000
  Nb2 Nb 0.41568 0.33338 0.66675 1.00000
  Nb3 Nb 0.91582 0.88316 0.76632 1.00000
  Nb4 Nb 0.91582 0.88334 0.11670 1.00000
  Nb5 Nb 0.91582 0.23336 0.11670 1.00000
  Nb6 Nb 0.41582 0.11684 0.23368 1.00000
  Nb7 Nb 0.41582 0.11666 0.88330 1.00000
  Nb8 Nb 0.41582 0.76664 0.88330 1.00000
  Nb9 Nb 0.16578 0.50003 0.00005 1.00000
  Nb10 Nb 0.16578 0.50003 0.49997 1.00000
  Nb11 Nb 0.16578 0.99995 0.49997 1.00000
  Nb12 Nb 0.66578 0.49997 0.99995 1.00000
  Nb13 Nb 0.66578 0.49997 0.50003 1.00000
  Nb14 Nb 0.66578 0.00005 0.50003 1.00000
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