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ZrPaNi6

Alexandria ALEX

Alex-ID: agm005806092 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
ZrPaNi6
Alex-ID
agm005806092
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
110.72
ų
Cell a
4.5209
Å
Cell b
5.3175
Å
Cell c
5.3175
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPaNi6
Zr
1.00 · 12.5%
Pa
1.00 · 12.5%
Ni
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4566
eV/atom
Corrected total energy
-56.4479
eV
Raw total energy
-56.4479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

ZrPaNi6

Computed at

2023-07-25 00:23:49.142913

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: agm005806092).

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 agm005806092
data_agm005806092
_cell_length_a     4.52093
_cell_length_b     5.31747
_cell_length_c     5.31747
_cell_angle_alpha  119.98593
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       110.72114
_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
  Zr1 Zr 0.00000 0.08330 0.91670 1.00000
  Pa1 Pa 0.50000 0.41660 0.58340 1.00000
  Ni1 Ni 0.00000 0.06309 0.40660 1.00000
  Ni2 Ni 0.00000 0.59340 0.93691 1.00000
  Ni3 Ni 0.00000 0.59338 0.40662 1.00000
  Ni4 Ni 0.50000 0.42944 0.08980 1.00000
  Ni5 Ni 0.50000 0.91020 0.57056 1.00000
  Ni6 Ni 0.50000 0.91028 0.08972 1.00000
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