Navigation

HEAS Data Platform · Materials Science Database

Ti7Ni5Sn

Alexandria ALEX

Alex-ID: agm003679072 · Space group: Imm2 (#44)

Basic Information

Formula
Ti7Ni5Sn
Alex-ID
agm003679072
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
194.29
ų
Cell a
4.9699
Å
Cell b
6.7315
Å
Cell c
6.7315
Å
α angle
79.80
°
β angle
68.34
°
γ angle
68.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7Ni5Sn
Ti
7.00 · 53.8%
Ni
5.00 · 38.5%
Sn
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
-0.2791
eV/atom
Corrected total energy
-91.8154
eV
Raw total energy
-91.8154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
17.7627
Total magnetisation
1.5310
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Ti2Ni2Sn TiNi Ti3Sn

Computed at

2022-04-10 09:18:05.018042

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: agm003679072).

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 agm003679072
data_agm003679072
_cell_length_a     4.96988
_cell_length_b     6.73149
_cell_length_c     6.73149
_cell_angle_alpha  79.79931
_cell_angle_beta   68.33669
_cell_angle_gamma  68.33669
_cell_volume       194.29388
_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 0.57192 0.42808 0.42808 1.00000
  Ti2 Ti 0.23074 0.76926 0.76926 1.00000
  Ti3 Ti 0.01049 0.32129 0.65774 1.00000
  Ti4 Ti 0.01049 0.65774 0.32129 1.00000
  Ti5 Ti 0.26216 0.23784 0.23784 1.00000
  Ti6 Ti 0.54670 0.79234 0.11426 1.00000
  Ti7 Ti 0.54670 0.11426 0.79234 1.00000
  Ni1 Ni 0.52797 0.97710 0.46709 1.00000
  Ni2 Ni 0.02784 0.97710 0.46709 1.00000
  Ni3 Ni 0.52797 0.46709 0.97710 1.00000
  Ni4 Ni 0.02784 0.46709 0.97710 1.00000
  Ni5 Ni 0.79041 0.70959 0.70959 1.00000
  Sn1 Sn 0.91878 0.08122 0.08122 1.00000
Get direct link