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HEAS Data Platform · Materials Science Database

ZnSi4Ni15

Alexandria ALEX

Alex-ID: agm055878552 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ZnSi4Ni15
Alex-ID
agm055878552
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
218.03
ų
Cell a
3.5162
Å
Cell b
3.5162
Å
Cell c
17.6350
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSi4Ni15
Zn
1.00 · 5.0%
Si
4.00 · 20.0%
Ni
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.3813
eV/atom
Corrected total energy
-117.3543
eV
Raw total energy
-117.3543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
20.5592
Total magnetisation
1.3152
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

SiNi3 Ni ZnNi

Computed at

2024-12-23 16:26:09

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: agm055878552).

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 agm055878552
data_agm055878552
_cell_length_a     3.51620
_cell_length_b     3.51620
_cell_length_c     17.63495
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.03201
_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 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.20052 1.00000
  Si2 Si 0.50000 0.50000 0.40047 1.00000
  Si3 Si 0.50000 0.50000 0.59953 1.00000
  Si4 Si 0.50000 0.50000 0.79948 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.20405 1.00000
  Ni3 Ni 0.00000 0.00000 0.40113 1.00000
  Ni4 Ni 0.00000 0.00000 0.59887 1.00000
  Ni5 Ni 0.00000 0.00000 0.79595 1.00000
  Ni6 Ni 0.00000 0.50000 0.10510 1.00000
  Ni7 Ni 0.00000 0.50000 0.30197 1.00000
  Ni8 Ni 0.00000 0.50000 0.50000 1.00000
  Ni9 Ni 0.00000 0.50000 0.69803 1.00000
  Ni10 Ni 0.00000 0.50000 0.89490 1.00000
  Ni11 Ni 0.50000 0.00000 0.10510 1.00000
  Ni12 Ni 0.50000 0.00000 0.30197 1.00000
  Ni13 Ni 0.50000 0.00000 0.50000 1.00000
  Ni14 Ni 0.50000 0.00000 0.69803 1.00000
  Ni15 Ni 0.50000 0.00000 0.89490 1.00000
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