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ZnNiP

Alexandria ALEX

Alex-ID: agm002123793 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
ZnNiP
Alex-ID
agm002123793
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
170.26
ų
Cell a
4.2930
Å
Cell b
3.6466
Å
Cell c
11.4111
Å
α angle
90.00
°
β angle
107.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNiP
Zn
4.00 · 33.3%
Ni
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1331
eV/atom
Formation energy
-0.1981
eV/atom
Corrected total energy
-52.2647
eV
Raw total energy
-52.2647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
3.9447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2894_spg139

Decomposition

Zn11Ni2 Zn3P2 Ni2P

Computed at

2021-11-12 23:26:14.443160

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: agm002123793).

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 agm002123793
data_agm002123793
_cell_length_a     4.29295
_cell_length_b     3.64660
_cell_length_c     11.41111
_cell_angle_alpha  90.00000
_cell_angle_beta   107.61162
_cell_angle_gamma  90.00000
_cell_volume       170.26448
_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 0.09220 0.00000 0.96848 1.00000
  Zn2 Zn 0.09220 0.50000 0.46848 1.00000
  Zn3 Zn 0.90391 0.00000 0.72663 1.00000
  Zn4 Zn 0.90391 0.50000 0.22663 1.00000
  Ni1 Ni 0.65740 0.00000 0.08356 1.00000
  Ni2 Ni 0.65740 0.50000 0.58356 1.00000
  Ni3 Ni 0.48653 0.00000 0.84480 1.00000
  Ni4 Ni 0.48653 0.50000 0.34480 1.00000
  P1 P 0.35578 0.00000 0.21679 1.00000
  P2 P 0.35578 0.50000 0.71679 1.00000
  P3 P 0.68530 0.00000 0.47056 1.00000
  P4 P 0.68530 0.50000 0.97056 1.00000
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