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ZnNiP

Alexandria ALEX

Alex-ID: agm005504817 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
ZnNiP
Alex-ID
agm005504817
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
127.50
ų
Cell a
6.0483
Å
Cell b
6.0483
Å
Cell c
3.5263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
81.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNiP
Zn
3.00 · 33.3%
Ni
3.00 · 33.3%
P
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
-0.1287
eV/atom
Corrected total energy
-38.5744
eV
Raw total energy
-38.5744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10719_spg38

Decomposition

Zn11Ni2 Zn3P2 Ni2P

Computed at

2023-03-19 15:36:57.065808

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: agm005504817).

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 agm005504817
data_agm005504817
_cell_length_a     6.04827
_cell_length_b     6.04827
_cell_length_c     3.52634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  81.26729
_cell_volume       127.50341
_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 0.96210 0.35151 0.00000 1.00000
  Zn2 Zn 0.35151 0.96210 0.00000 1.00000
  Zn3 Zn 0.74449 0.74449 0.00000 1.00000
  Ni1 Ni 0.05046 0.67553 0.50000 1.00000
  Ni2 Ni 0.67553 0.05046 0.50000 1.00000
  Ni3 Ni 0.30227 0.30227 0.50000 1.00000
  P1 P 0.57786 0.28803 0.00000 1.00000
  P2 P 0.28803 0.57786 0.00000 1.00000
  P3 P 0.04774 0.04774 0.50000 1.00000
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