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Ti2Nb2Sn

Alexandria ALEX

Alex-ID: agm003404337 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Nb2Sn
Alex-ID
agm003404337
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.36
ų
Cell a
4.5367
Å
Cell b
5.9583
Å
Cell c
7.5428
Å
α angle
106.75
°
β angle
107.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Nb2Sn
Ti
4.00 · 40.0%
Nb
4.00 · 40.0%
Sn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
-0.1151
eV/atom
Corrected total energy
-81.0153
eV
Raw total energy
-81.0153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
11.7792
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB2C2_974_spg8

Decomposition

TiNb17 Ti(Nb4Sn)3 Ti2NbSn

Computed at

2022-02-12 02:03:10.071046

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: agm003404337).

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 agm003404337
data_agm003404337
_cell_length_a     4.53671
_cell_length_b     5.95826
_cell_length_c     7.54282
_cell_angle_alpha  106.74624
_cell_angle_beta   107.50147
_cell_angle_gamma  90.00000
_cell_volume       185.36451
_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 0.10582 0.13524 0.21161 1.00000
  Ti2 Ti 0.10579 0.63524 0.21161 1.00000
  Ti3 Ti 0.89418 0.86476 0.78839 1.00000
  Ti4 Ti 0.89421 0.36476 0.78839 1.00000
  Nb1 Nb 0.70598 0.03787 0.41195 1.00000
  Nb2 Nb 0.29403 0.46213 0.58805 1.00000
  Nb3 Nb 0.29402 0.96213 0.58805 1.00000
  Nb4 Nb 0.70597 0.53787 0.41195 1.00000
  Sn1 Sn 0.49998 0.75000 0.00000 1.00000
  Sn2 Sn 0.50002 0.25000 1.00000 1.00000
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