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Ti3(Nb2Sn)2

Alexandria ALEX

Alex-ID: agm005653442 · Space group: C2/m (#12)

Basic Information

Formula
Ti3(Nb2Sn)2
Alex-ID
agm005653442
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.73
ų
Cell a
3.5533
Å
Cell b
5.4215
Å
Cell c
9.5054
Å
α angle
76.04
°
β angle
79.23
°
γ angle
70.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(Nb2Sn)2
Ti
3.00 · 33.3%
Nb
4.00 · 44.4%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1013
eV/atom
Formation energy
-0.1626
eV/atom
Corrected total energy
-73.4327
eV
Raw total energy
-73.4327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
10.0846
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

TiNb17 Ti(Nb4Sn)3 Ti2NbSn

Computed at

2023-06-29 04:40:31.961166

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: agm005653442).

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 agm005653442
data_agm005653442
_cell_length_a     3.55325
_cell_length_b     5.42149
_cell_length_c     9.50542
_cell_angle_alpha  76.04290
_cell_angle_beta   79.22768
_cell_angle_gamma  70.87072
_cell_volume       166.72719
_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 0.34713 0.76438 0.54136 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.65287 0.23562 0.45864 1.00000
  Nb1 Nb 0.66197 0.57217 0.10389 1.00000
  Nb2 Nb 0.99333 0.34377 0.66958 1.00000
  Nb3 Nb 0.00667 0.65623 0.33042 1.00000
  Nb4 Nb 0.33803 0.42783 0.89611 1.00000
  Sn1 Sn 0.32859 0.11617 0.22665 1.00000
  Sn2 Sn 0.67141 0.88383 0.77335 1.00000
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