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Zr2Si7Ni12

Alexandria ALEX

Alex-ID: agm005661402 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Zr2Si7Ni12
Alex-ID
agm005661402
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
263.49
ų
Cell a
3.5674
Å
Cell b
9.2351
Å
Cell c
9.2351
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Si7Ni12
Zr
2.00 · 9.5%
Si
7.00 · 33.3%
Ni
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.6546
eV/atom
Corrected total energy
-138.2111
eV
Raw total energy
-138.2111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

ZrSi3Ni5 SiNi2

Computed at

2023-06-21 09:13:38.777012

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: agm005661402).

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 agm005661402
data_agm005661402
_cell_length_a     3.56744
_cell_length_b     9.23509
_cell_length_c     9.23510
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.49344
_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 0.24783 0.33333 0.66667 1.00000
  Zr2 Zr 0.75217 0.66667 0.33333 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.25087 0.88037 0.28943 1.00000
  Si3 Si 0.25087 0.40905 0.11963 1.00000
  Si4 Si 0.25087 0.71057 0.59094 1.00000
  Si5 Si 0.74913 0.11963 0.71057 1.00000
  Si6 Si 0.74913 0.59095 0.88037 1.00000
  Si7 Si 0.74913 0.28943 0.40906 1.00000
  Ni1 Ni 0.24855 0.61792 0.05576 1.00000
  Ni2 Ni 0.24855 0.43784 0.38208 1.00000
  Ni3 Ni 0.24855 0.94424 0.56216 1.00000
  Ni4 Ni 0.75145 0.38208 0.94424 1.00000
  Ni5 Ni 0.75145 0.56216 0.61792 1.00000
  Ni6 Ni 0.75145 0.05576 0.43784 1.00000
  Ni7 Ni 0.25021 0.11402 0.26197 1.00000
  Ni8 Ni 0.25021 0.14795 0.88598 1.00000
  Ni9 Ni 0.25021 0.73803 0.85205 1.00000
  Ni10 Ni 0.74979 0.88598 0.73803 1.00000
  Ni11 Ni 0.74979 0.85205 0.11402 1.00000
  Ni12 Ni 0.74979 0.26197 0.14795 1.00000
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