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ZrNiSn

Alexandria ALEX

Alex-ID: agm002115015 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
ZrNiSn
Alex-ID
agm002115015
Elements
3
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
112.30
ų
Cell a
4.3123
Å
Cell b
4.3123
Å
Cell c
6.9730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNiSn
Zr
2.00 · 33.3%
Ni
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1786
eV/atom
Formation energy
-0.5057
eV/atom
Corrected total energy
-39.7039
eV
Raw total energy
-39.7039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1126
eV
DOS at Fermi level
1.7598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5059_spg156

Decomposition

ZrNiSn

Computed at

2021-11-11 20:55:39.465818

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: agm002115015).

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 agm002115015
data_agm002115015
_cell_length_a     4.31233
_cell_length_b     4.31233
_cell_length_c     6.97303
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       112.29911
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.33333 0.66667 0.68843 1.00000
  Ni2 Ni 0.33333 0.66666 0.31157 1.00000
  Sn1 Sn 0.66667 0.33333 0.23683 1.00000
  Sn2 Sn 0.66667 0.33334 0.76317 1.00000
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