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Ti9Nb4

Alexandria ALEX

Alex-ID: agm030809320 · Space group: C2/m (#12)

Basic Information

Formula
Ti9Nb4
Alex-ID
agm030809320
Elements
2
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.60
ų
Cell a
7.1719
Å
Cell b
7.1719
Å
Cell c
8.3092
Å
α angle
61.26
°
β angle
61.26
°
γ angle
38.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti9Nb4
Ti
9.00 · 69.2%
Nb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
0.0469
eV/atom
Corrected total energy
-110.7232
eV
Raw total energy
-110.7232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
21.6082
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

A4B9_237_spg12

Decomposition

TiNb7 Ti

Computed at

2024-10-22 23:04:17.906304

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: agm030809320).

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 agm030809320
data_agm030809320
_cell_length_a     7.17187
_cell_length_b     7.17187
_cell_length_c     8.30923
_cell_angle_alpha  61.26002
_cell_angle_beta   61.26002
_cell_angle_gamma  38.00665
_cell_volume       226.59515
_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 0.68797 0.68797 0.25865 1.00000
  Ti2 Ti 0.31203 0.31203 0.74135 1.00000
  Ti3 Ti 0.00000 0.00000 0.50000 1.00000
  Ti4 Ti 0.54096 0.54096 0.65026 1.00000
  Ti5 Ti 0.45904 0.45904 0.34974 1.00000
  Ti6 Ti 0.91190 0.91190 0.19672 1.00000
  Ti7 Ti 0.62472 0.62472 0.95756 1.00000
  Ti8 Ti 0.08810 0.08810 0.80328 1.00000
  Ti9 Ti 0.37528 0.37528 0.04244 1.00000
  Nb1 Nb 0.76898 0.76898 0.57595 1.00000
  Nb2 Nb 0.23102 0.23102 0.42405 1.00000
  Nb3 Nb 0.85889 0.85889 0.89021 1.00000
  Nb4 Nb 0.14111 0.14111 0.10979 1.00000
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