Pr2ZrNi3

Alexandria ALEX

Alex-ID: agm033189289 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Pr2ZrNi3

Alex-ID

agm033189289

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

488.92

Å³

Cell a

5.3854

Cell b

7.3496

Cell c

13.6541

α angle

106.04

β angle

84.82

γ angle

109.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr2ZrNi3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0411

eV/atom

Formation energy

-0.3039

eV/atom

Corrected total energy

-149.1647

Raw total energy

-149.1647

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0034

DOS at Fermi level

19.0871

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3_36_spg70

Decomposition

ZrNi PrNi

Computed at

2025-04-14 23:01:36

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: agm033189289).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm033189289
data_agm033189289
_cell_length_a     5.38540
_cell_length_b     7.34962
_cell_length_c     13.65405
_cell_angle_alpha  106.03867
_cell_angle_beta   84.81922
_cell_angle_gamma  109.72589
_cell_volume       488.91791
_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
  Pr1 Pr 0.81229 0.93553 0.24430 1.00000
  Pr2 Pr 0.20872 0.23205 0.08537 1.00000
  Pr3 Pr 0.79128 0.76795 0.91463 1.00000
  Pr4 Pr 0.18771 0.06447 0.75570 1.00000
  Pr5 Pr 0.22478 0.54011 0.74571 1.00000
  Pr6 Pr 0.77811 0.61396 0.58036 1.00000
  Pr7 Pr 0.22189 0.38604 0.41964 1.00000
  Pr8 Pr 0.77522 0.45989 0.25429 1.00000
  Zr1 Zr 0.24368 0.71472 0.07456 1.00000
  Zr2 Zr 0.75632 0.28528 0.92544 1.00000
  Zr3 Zr 0.76626 0.10385 0.57817 1.00000
  Zr4 Zr 0.23374 0.89615 0.42183 1.00000
  Ni1 Ni 0.62636 0.07672 0.08117 1.00000
  Ni2 Ni 0.67396 0.57632 0.07596 1.00000
  Ni3 Ni 0.37364 0.92328 0.91883 1.00000
  Ni4 Ni 0.32604 0.42368 0.92404 1.00000
  Ni5 Ni 0.63670 0.96315 0.75082 1.00000
  Ni6 Ni 0.66242 0.36079 0.75124 1.00000
  Ni7 Ni 0.33230 0.21740 0.57910 1.00000
  Ni8 Ni 0.35856 0.78693 0.57937 1.00000
  Ni9 Ni 0.66770 0.78260 0.42090 1.00000
  Ni10 Ni 0.64144 0.21307 0.42063 1.00000
  Ni11 Ni 0.36330 0.03685 0.24918 1.00000
  Ni12 Ni 0.33758 0.63921 0.24876 1.00000

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