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HEAS Data Platform · Materials Science Database

TiZn2Ni

Alexandria ALEX

Alex-ID: agm005706285 · Space group: I4/mmm (#139)

Basic Information

Formula
TiZn2Ni
Alex-ID
agm005706285
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
111.18
ų
Cell a
4.2942
Å
Cell b
4.2942
Å
Cell c
6.7505
Å
α angle
108.55
°
β angle
108.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZn2Ni
Ti
2.00 · 25.0%
Zn
4.00 · 50.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.2771
eV/atom
Corrected total energy
-34.6875
eV
Raw total energy
-34.6875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1764
eV
DOS at Fermi level
4.3567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3930_spg8

Decomposition

TiZnNi2 Ti4Zn15Ni TiZnNi

Computed at

2023-07-13 16:51:41.007953

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: agm005706285).

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 agm005706285
data_agm005706285
_cell_length_a     4.29424
_cell_length_b     4.29424
_cell_length_c     6.75053
_cell_angle_alpha  108.54606
_cell_angle_beta   108.54606
_cell_angle_gamma  90.00001
_cell_volume       111.17859
_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 0.13964 0.13964 0.27929 1.00000
  Ti2 Ti 0.86036 0.86036 0.72071 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.00000 1.00000
  Zn3 Zn 0.36732 0.36732 0.73465 1.00000
  Zn4 Zn 0.63268 0.63268 0.26535 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
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