Navigation

HEAS Data Platform · Materials Science Database

Nd2ZnSi4Ni3

Alexandria ALEX

Alex-ID: agm034732904 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Nd2ZnSi4Ni3
Alex-ID
agm034732904
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
162.67
ų
Cell a
4.0592
Å
Cell b
4.0592
Å
Cell c
9.8724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ZnSi4Ni3
Nd
2.00 · 20.0%
Zn
1.00 · 10.0%
Si
4.00 · 40.0%
Ni
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.7247
eV/atom
Corrected total energy
-57.1135
eV
Raw total energy
-57.1135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
5.1637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_65_spg1

Decomposition

Nd2Si5Ni3 Nd(SiNi)2 Nd2Zn17 NdSi2Ni

Computed at

2025-02-26 03:19:09

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: agm034732904).

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 agm034732904
data_agm034732904
_cell_length_a     4.05923
_cell_length_b     4.05923
_cell_length_c     9.87242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.67155
_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
  Nd1 Nd 0.50000 0.00000 0.74477 1.00000
  Nd2 Nd 0.00000 0.50000 0.25523 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.50000 0.86479 1.00000
  Si2 Si 0.50000 0.00000 0.38407 1.00000
  Si3 Si 0.50000 0.00000 0.13521 1.00000
  Si4 Si 0.00000 0.50000 0.61593 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
Get direct link