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ZrNiP

Alexandria ALEX

Alex-ID: agm002178754 · Space group: Pnma (#62)

Basic Information

Formula
ZrNiP
Alex-ID
agm002178754
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
171.97
ų
Cell a
3.7376
Å
Cell b
6.3798
Å
Cell c
7.2120
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNiP
Ni
4.00 · 33.3%
Zr
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-1.1133
eV/atom
Corrected total energy
-92.3266
eV
Raw total energy
-92.3266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

ZrNiP

Computed at

2018-06-17 05:48:27

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: agm002178754).

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 agm002178754
data_agm002178754
_cell_length_a     3.73764
_cell_length_b     6.37979
_cell_length_c     7.21196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.97168
_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 0.75000 0.34622 0.06479 1.00000
  Ni2 Ni 0.25000 0.15378 0.56479 1.00000
  Ni3 Ni 0.75000 0.84622 0.43521 1.00000
  Ni4 Ni 0.25000 0.65378 0.93521 1.00000
  Zr1 Zr 0.25000 0.51915 0.31657 1.00000
  Zr2 Zr 0.25000 0.01915 0.18343 1.00000
  Zr3 Zr 0.75000 0.98085 0.81657 1.00000
  Zr4 Zr 0.75000 0.48085 0.68343 1.00000
  P1 P 0.25000 0.77963 0.61069 1.00000
  P2 P 0.25000 0.27963 0.88931 1.00000
  P3 P 0.75000 0.22037 0.38931 1.00000
  P4 P 0.75000 0.72037 0.11069 1.00000
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