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HEAS Data Platform · Materials Science Database

Ti2ZnNi3

Alexandria ALEX

Alex-ID: agm017921145 · Space group: Cm (#8)

Basic Information

Formula
Ti2ZnNi3
Alex-ID
agm017921145
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
78.59
ų
Cell a
3.1154
Å
Cell b
4.5671
Å
Cell c
6.3096
Å
α angle
110.03
°
β angle
90.00
°
γ angle
109.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2ZnNi3
Ti
2.00 · 33.3%
Zn
1.00 · 16.7%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.4056
eV/atom
Corrected total energy
-36.8534
eV
Raw total energy
-36.8534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1347
eV
DOS at Fermi level
2.8203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

Ti2ZnNi2 TiZnNi TiNi3

Computed at

2025-04-13 17:56:49

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: agm017921145).

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 agm017921145
data_agm017921145
_cell_length_a     3.11536
_cell_length_b     4.56709
_cell_length_c     6.30959
_cell_angle_alpha  110.03065
_cell_angle_beta   90.00134
_cell_angle_gamma  109.93231
_cell_volume       78.59445
_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 0.49353 0.98704 0.23264 1.00000
  Ti2 Ti 0.51653 0.03293 0.76889 1.00000
  Zn1 Zn 0.82608 0.65243 0.42627 1.00000
  Ni1 Ni 0.15473 0.31018 0.56908 1.00000
  Ni2 Ni 0.17042 0.34021 0.09356 1.00000
  Ni3 Ni 0.83871 0.67722 0.90958 1.00000
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