Navigation

HEAS Data Platform · Materials Science Database

Nb2ZnNi3

Alexandria ALEX

Alex-ID: agm005683370 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Nb2ZnNi3
Alex-ID
agm005683370
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
162.75
ų
Cell a
4.9143
Å
Cell b
4.9143
Å
Cell c
7.7814
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2ZnNi3
Nb
4.00 · 33.3%
Zn
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-0.1916
eV/atom
Corrected total energy
-79.8377
eV
Raw total energy
-79.8377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
14.7896
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Nb7Ni6 NbZn2 NbNi3

Computed at

2023-08-23 09:48:46.212498

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: agm005683370).

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 agm005683370
data_agm005683370
_cell_length_a     4.91430
_cell_length_b     4.91430
_cell_length_c     7.78145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       162.74772
_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
  Nb1 Nb 0.66667 0.33333 0.44611 1.00000
  Nb2 Nb 0.33333 0.66667 0.55389 1.00000
  Nb3 Nb 0.33333 0.66667 0.94611 1.00000
  Nb4 Nb 0.66667 0.33333 0.05389 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.17173 0.34346 0.25000 1.00000
  Ni2 Ni 0.34346 0.17173 0.75000 1.00000
  Ni3 Ni 0.82827 0.65654 0.75000 1.00000
  Ni4 Ni 0.17173 0.82827 0.25000 1.00000
  Ni5 Ni 0.82827 0.17173 0.75000 1.00000
  Ni6 Ni 0.65654 0.82827 0.25000 1.00000
Get direct link