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TiFeNi2

Alexandria ALEX

Alex-ID: agm002898538 · Space group: I-42d (#122)

Basic Information

Formula
TiFeNi2
Alex-ID
agm002898538
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
103.61
ų
Cell a
3.4962
Å
Cell b
3.4962
Å
Cell c
8.8300
Å
α angle
78.58
°
β angle
78.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiFeNi2
Ni
4.00 · 50.0%
Fe
2.00 · 25.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5582
eV/atom
Formation energy
0.1642
eV/atom
Corrected total energy
-54.5372
eV
Raw total energy
-54.5372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
7.2557
Total magnetisation
3.5287
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

TiFe2 TiNi3 Fe

Computed at

2016-12-29 12:33:21

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: agm002898538).

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 agm002898538
data_agm002898538
_cell_length_a     3.49617
_cell_length_b     3.49617
_cell_length_c     8.83001
_cell_angle_alpha  78.58167
_cell_angle_beta   78.58167
_cell_angle_gamma  90.00000
_cell_volume       103.61460
_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 0.63633 0.12500 0.25000 1.00000
  Ni2 Ni 0.11367 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.36367 0.75000 1.00000
  Ni4 Ni 0.87500 0.88633 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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