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Ti4Nb4Sn3

Alexandria ALEX

Alex-ID: agm005693546 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti4Nb4Sn3
Alex-ID
agm005693546
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.51
ų
Cell a
3.4738
Å
Cell b
3.4698
Å
Cell c
19.1273
Å
α angle
84.89
°
β angle
63.06
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Nb4Sn3
Ti
4.00 · 36.4%
Nb
4.00 · 36.4%
Sn
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.2274
eV/atom
Corrected total energy
-86.3684
eV
Raw total energy
-86.3684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
11.4019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Ti2NbSn Ti6Sn5 Nb3Sn

Computed at

2023-07-02 03:00:30.520975

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: agm005693546).

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 agm005693546
data_agm005693546
_cell_length_a     3.47380
_cell_length_b     3.46984
_cell_length_c     19.12733
_cell_angle_alpha  84.89315
_cell_angle_beta   63.06420
_cell_angle_gamma  90.01313
_cell_volume       204.51131
_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 0.73816 0.54746 0.90464 1.00000
  Ti2 Ti 0.26189 0.45257 0.09536 1.00000
  Ti3 Ti 0.08580 0.81892 0.36644 1.00000
  Ti4 Ti 0.91421 0.18110 0.63357 1.00000
  Nb1 Nb 0.44406 0.08809 0.82229 1.00000
  Nb2 Nb 0.36557 0.27445 0.45399 1.00000
  Nb3 Nb 0.63444 0.72557 0.54602 1.00000
  Nb4 Nb 0.55598 0.91194 0.17770 1.00000
  Sn1 Sn 0.17838 0.63476 0.72827 1.00000
  Sn2 Sn 0.82161 0.36526 0.27175 1.00000
  Sn3 Sn 0.00006 0.00002 0.99998 1.00000
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