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ZnNiSn

Alexandria ALEX

Alex-ID: agm005649720 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ZnNiSn
Alex-ID
agm005649720
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
100.33
ų
Cell a
4.2204
Å
Cell b
4.2248
Å
Cell c
6.9292
Å
α angle
107.57
°
β angle
90.00
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNiSn
Zn
2.00 · 33.3%
Ni
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.1167
eV/atom
Corrected total energy
-22.8299
eV
Raw total energy
-22.8298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0790
eV
DOS at Fermi level
1.5256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7870_spg166

Decomposition

ZnNiSn

Computed at

2023-06-18 00:14:33.328362

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: agm005649720).

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 agm005649720
data_agm005649720
_cell_length_a     4.22037
_cell_length_b     4.22485
_cell_length_c     6.92924
_cell_angle_alpha  107.57346
_cell_angle_beta   89.99997
_cell_angle_gamma  119.96499
_cell_volume       100.32564
_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
  Zn1 Zn 0.36306 0.72612 0.08618 1.00000
  Zn2 Zn 0.63694 0.27388 0.91382 1.00000
  Ni1 Ni 0.93155 0.86310 0.79823 1.00000
  Ni2 Ni 0.06845 0.13690 0.20177 1.00000
  Sn1 Sn 0.78813 0.57625 0.36277 1.00000
  Sn2 Sn 0.21187 0.42375 0.63723 1.00000
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