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Ti5NbSi3

Alexandria ALEX

Alex-ID: agm003563005 · Space group: C2/m (#12)

Basic Information

Formula
Ti5NbSi3
Alex-ID
agm003563005
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.58
ų
Cell a
6.3562
Å
Cell b
6.3562
Å
Cell c
8.6601
Å
α angle
80.91
°
β angle
80.91
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5NbSi3
Ti
10.00 · 55.6%
Nb
2.00 · 11.1%
Si
6.00 · 33.3%

Energy & Stability

Energy above hull
0.6317
eV/atom
Formation energy
-0.0556
eV/atom
Corrected total energy
-132.6271
eV
Raw total energy
-132.6271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
16.1507
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB3C5_192_spg12

Decomposition

TiNb11 TiNbSi Ti5Si3

Computed at

2022-03-25 06:23:54.097813

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: agm003563005).

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 agm003563005
data_agm003563005
_cell_length_a     6.35620
_cell_length_b     6.35620
_cell_length_c     8.66014
_cell_angle_alpha  80.90951
_cell_angle_beta   80.90951
_cell_angle_gamma  71.56881
_cell_volume       325.57726
_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 0.95840 0.36319 0.31137 1.00000
  Ti2 Ti 0.31742 0.68258 0.00000 1.00000
  Ti3 Ti 0.76235 0.76235 0.01996 1.00000
  Ti4 Ti 0.36409 0.36409 0.47581 1.00000
  Ti5 Ti 0.63591 0.63591 0.52419 1.00000
  Ti6 Ti 0.23765 0.23765 0.98004 1.00000
  Ti7 Ti 0.36319 0.95840 0.31137 1.00000
  Ti8 Ti 0.68258 0.31742 0.00000 1.00000
  Ti9 Ti 0.04160 0.63681 0.68863 1.00000
  Ti10 Ti 0.63681 0.04160 0.68863 1.00000
  Nb1 Nb 0.13954 0.13954 0.70613 1.00000
  Nb2 Nb 0.86046 0.86046 0.29387 1.00000
  Si1 Si 0.65415 0.65415 0.79943 1.00000
  Si2 Si 0.57209 0.57209 0.24448 1.00000
  Si3 Si 0.00000 0.00000 0.00000 1.00000
  Si4 Si 0.00000 0.00000 0.50000 1.00000
  Si5 Si 0.34585 0.34585 0.20057 1.00000
  Si6 Si 0.42791 0.42791 0.75552 1.00000
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