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ZrNiSn

Alexandria ALEX

Alex-ID: agm002115013 · Space group: R3m (#160)

Basic Information

Formula
ZrNiSn
Alex-ID
agm002115013
Elements
3
Sites
18
Space group
R3m (#160)
Crystal system
trigonal
Volume
343.87
ų
Cell a
4.3612
Å
Cell b
4.3612
Å
Cell c
20.8759
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNiSn
Ni
6.00 · 33.3%
Sn
6.00 · 33.3%
Zr
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1846
eV/atom
Formation energy
-0.4997
eV/atom
Corrected total energy
-119.0030
eV
Raw total energy
-119.0030
eV

Electronic Structure

Indirect band gap
0.0664
eV
Direct band gap
0.1567
eV
DOS at Fermi level
6.3656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3690_spg166

Decomposition

ZrNiSn

Computed at

2021-11-14 11:08:25

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: agm002115013).

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 agm002115013
data_agm002115013
_cell_length_a     4.36122
_cell_length_b     4.36122
_cell_length_c     20.87592
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       343.86898
_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
  Ni1 Ni 0.00000 0.00000 0.96409 1.00000
  Ni2 Ni 0.33333 0.66667 0.63075 1.00000
  Ni3 Ni 0.66667 0.33333 0.29742 1.00000
  Ni4 Ni 0.00000 0.00000 0.12449 1.00000
  Ni5 Ni 0.33333 0.66667 0.79116 1.00000
  Ni6 Ni 0.66667 0.33333 0.45782 1.00000
  Sn1 Sn 0.00000 0.00000 0.83035 1.00000
  Sn2 Sn 0.33333 0.66667 0.49701 1.00000
  Sn3 Sn 0.66667 0.33333 0.16368 1.00000
  Sn4 Sn 0.00000 0.00000 0.66243 1.00000
  Sn5 Sn 0.33333 0.66667 0.32910 1.00000
  Sn6 Sn 0.66667 0.33333 0.99576 1.00000
  Zr1 Zr 0.00000 0.00000 0.40967 1.00000
  Zr2 Zr 0.33333 0.66667 0.07634 1.00000
  Zr3 Zr 0.66667 0.33333 0.74301 1.00000
  Zr4 Zr 0.00000 0.00000 0.24556 1.00000
  Zr5 Zr 0.33333 0.66667 0.91223 1.00000
  Zr6 Zr 0.66667 0.33333 0.57889 1.00000
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