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HEAS Data Platform · Materials Science Database

Ti5Ni

Alexandria ALEX

Alex-ID: agm001192575 · Space group: Cmmm (#65)

Basic Information

Formula
Ti5Ni
Alex-ID
agm001192575
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
95.20
ų
Cell a
4.4933
Å
Cell b
3.1865
Å
Cell c
6.8370
Å
α angle
103.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Ni
Ni
1.00 · 16.7%
Ti
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-0.0451
eV/atom
Corrected total energy
-45.5290
eV
Raw total energy
-45.5290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.7154
Total magnetisation
2.0853
μB

Additional Information

Prototype ID

AB5_1_spg38

Decomposition

Ti2Ni Ti

Computed at

2021-05-16 23:27:04

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: agm001192575).

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 agm001192575
data_agm001192575
_cell_length_a     4.49328
_cell_length_b     3.18651
_cell_length_c     6.83699
_cell_angle_alpha  103.47578
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       95.19598
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.83234 0.66468 1.00000
  Ti2 Ti 0.00000 0.65990 0.31980 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Ti4 Ti 0.00000 0.34010 0.68020 1.00000
  Ti5 Ti 0.50000 0.16766 0.33532 1.00000
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