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Ti7Ni4

Alexandria ALEX

Alex-ID: agm008819850 · Space group: Immm (#71)

Basic Information

Formula
Ti7Ni4
Alex-ID
agm008819850
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
166.29
ų
Cell a
8.1078
Å
Cell b
8.1078
Å
Cell c
8.1078
Å
α angle
158.83
°
β angle
119.66
°
γ angle
64.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7Ni4
Ti
7.00 · 63.6%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
-0.1749
eV/atom
Corrected total energy
-80.3234
eV
Raw total energy
-80.3234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
13.4898
Total magnetisation
0.6431
μB

Additional Information

Prototype ID

A4B7_244_spg1

Decomposition

TiNi Ti2Ni

Computed at

2024-03-21 21:05:10.395511

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: agm008819850).

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 agm008819850
data_agm008819850
_cell_length_a     8.10785
_cell_length_b     8.10785
_cell_length_c     8.10785
_cell_angle_alpha  158.82777
_cell_angle_beta   119.66103
_cell_angle_gamma  64.69944
_cell_volume       166.28667
_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 0.38189 0.38189 0.00000 1.00000
  Ti2 Ti 0.61811 0.61811 0.00000 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
  Ti4 Ti 0.96264 0.15935 0.80329 1.00000
  Ti5 Ti 0.64394 0.84065 0.80329 1.00000
  Ti6 Ti 0.03736 0.84065 0.19671 1.00000
  Ti7 Ti 0.35606 0.15935 0.19671 1.00000
  Ni1 Ni 0.76417 0.26417 0.50000 1.00000
  Ni2 Ni 0.23583 0.73583 0.50000 1.00000
  Ni3 Ni 0.33599 0.00000 0.33599 1.00000
  Ni4 Ni 0.66401 0.00000 0.66401 1.00000
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