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Zr(SiNi3)2

Alexandria ALEX

Alex-ID: agm005657161 · Space group: Immm (#71)

Basic Information

Formula
Zr(SiNi3)2
Alex-ID
agm005657161
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
115.32
ų
Cell a
3.9920
Å
Cell b
5.7568
Å
Cell c
5.7568
Å
α angle
76.16
°
β angle
69.71
°
γ angle
69.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(SiNi3)2
Zr
1.00 · 11.1%
Si
2.00 · 22.2%
Ni
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2368
eV/atom
Formation energy
-0.3476
eV/atom
Corrected total energy
-57.2260
eV
Raw total energy
-57.2260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
6.1862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_695_spg12

Decomposition

Zr2Ni7 Zr6Si7Ni16 SiNi3

Computed at

2023-07-12 22:33:25.452124

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: agm005657161).

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 agm005657161
data_agm005657161
_cell_length_a     3.99199
_cell_length_b     5.75684
_cell_length_c     5.75684
_cell_angle_alpha  76.15696
_cell_angle_beta   69.70868
_cell_angle_gamma  69.70868
_cell_volume       115.31861
_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 1.00000 0.00000 0.00000 1.00000
  Si1 Si 0.33395 0.66611 0.66611 1.00000
  Si2 Si 0.66605 0.33389 0.33389 1.00000
  Ni1 Ni 0.19007 0.13278 0.48719 1.00000
  Ni2 Ni 0.80993 0.86722 0.51281 1.00000
  Ni3 Ni 0.80993 0.51281 0.86722 1.00000
  Ni4 Ni 0.50000 0.75386 0.24614 1.00000
  Ni5 Ni 0.50000 0.24614 0.75386 1.00000
  Ni6 Ni 0.19007 0.48719 0.13278 1.00000
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