Navigation

HEAS Data Platform · Materials Science Database

Ti2Zn3Ni2

Alexandria ALEX

Alex-ID: agm003312293 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Zn3Ni2
Alex-ID
agm003312293
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.46
ų
Cell a
3.9844
Å
Cell b
4.8628
Å
Cell c
5.8157
Å
α angle
101.14
°
β angle
90.00
°
γ angle
114.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Zn3Ni2
Ti
2.00 · 28.6%
Zn
3.00 · 42.9%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
-0.2231
eV/atom
Corrected total energy
-32.7541
eV
Raw total energy
-32.7541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0764
eV
DOS at Fermi level
4.1892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

TiZnNi2 Ti4Zn15Ni TiZnNi

Computed at

2022-02-04 00:28:46.567340

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: agm003312293).

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 agm003312293
data_agm003312293
_cell_length_a     3.98444
_cell_length_b     4.86283
_cell_length_c     5.81575
_cell_angle_alpha  101.14262
_cell_angle_beta   90.00000
_cell_angle_gamma  114.18495
_cell_volume       100.46038
_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 0.62140 0.24280 0.37080 1.00000
  Ti2 Ti 0.37860 0.75720 0.62920 1.00000
  Zn1 Zn 0.30227 0.60453 0.12267 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.69773 0.39547 0.87733 1.00000
  Ni1 Ni 0.10985 0.21970 0.65147 1.00000
  Ni2 Ni 0.89015 0.78030 0.34853 1.00000
Get direct link