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Ta2ZnNi3

Alexandria ALEX

Alex-ID: agm005683353 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ta2ZnNi3
Alex-ID
agm005683353
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
161.23
ų
Cell a
4.9028
Å
Cell b
4.9028
Å
Cell c
7.7449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2ZnNi3
Ta
4.00 · 33.3%
Zn
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
-0.2027
eV/atom
Corrected total energy
-87.1021
eV
Raw total energy
-87.1021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
11.4355
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Zn53Ni16 Ta2Ni TaNi3

Computed at

2023-08-23 09:50:51.349863

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: agm005683353).

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 agm005683353
data_agm005683353
_cell_length_a     4.90284
_cell_length_b     4.90285
_cell_length_c     7.74493
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       161.22936
_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
  Ta1 Ta 0.66667 0.33333 0.44539 1.00000
  Ta2 Ta 0.33333 0.66667 0.55461 1.00000
  Ta3 Ta 0.33333 0.66667 0.94539 1.00000
  Ta4 Ta 0.66667 0.33333 0.05461 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.17199 0.34397 0.25000 1.00000
  Ni2 Ni 0.34398 0.17199 0.75000 1.00000
  Ni3 Ni 0.82801 0.65603 0.75000 1.00000
  Ni4 Ni 0.17199 0.82801 0.25000 1.00000
  Ni5 Ni 0.82801 0.17199 0.75000 1.00000
  Ni6 Ni 0.65602 0.82801 0.25000 1.00000
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