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HEAS Data Platform · Materials Science Database

ZrSiNiP

Alexandria ALEX

Alex-ID: agm002187906 · Space group: P4/nmm (#129)

Basic Information

Formula
ZrSiNiP
Alex-ID
agm002187906
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
119.05
ų
Cell a
3.5976
Å
Cell b
3.5976
Å
Cell c
9.1983
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSiNiP
Ni
2.00 · 25.0%
Si
2.00 · 25.0%
Zr
2.00 · 25.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-0.8675
eV/atom
Corrected total energy
-57.2695
eV
Raw total energy
-57.2695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
4.2454
Total magnetisation
0.3209
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

ZrP SiNi

Computed at

2018-05-31 23:57:51

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: agm002187906).

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 agm002187906
data_agm002187906
_cell_length_a     3.59758
_cell_length_b     3.59758
_cell_length_c     9.19829
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.04939
_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 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.25000 0.75000 0.00000 1.00000
  Si2 Si 0.75000 0.25000 0.00000 1.00000
  Zr1 Zr 0.75000 0.75000 0.76199 1.00000
  Zr2 Zr 0.25000 0.25000 0.23801 1.00000
  P1 P 0.75000 0.75000 0.34429 1.00000
  P2 P 0.25000 0.25000 0.65571 1.00000
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