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HEAS Data Platform · Materials Science Database

PrZn3NiIr

Alexandria ALEX

Alex-ID: agm005045596 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PrZn3NiIr
Alex-ID
agm005045596
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
211.87
ų
Cell a
5.4166
Å
Cell b
6.2143
Å
Cell c
7.0195
Å
α angle
116.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZn3NiIr
Pr
2.00 · 16.7%
Zn
6.00 · 50.0%
Ni
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1396
eV/atom
Formation energy
-0.2581
eV/atom
Corrected total energy
-49.6241
eV
Raw total energy
-49.6241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
3.5136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

PrZn2Ir ZnNi

Computed at

2022-07-25 19:18:03.632286

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: agm005045596).

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 agm005045596
data_agm005045596
_cell_length_a     5.41661
_cell_length_b     6.21432
_cell_length_c     7.01952
_cell_angle_alpha  116.27283
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.87229
_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 0.75000 0.27173 0.54346 1.00000
  Pr2 Pr 0.25000 0.72827 0.45654 1.00000
  Zn1 Zn 0.25000 0.14120 0.28240 1.00000
  Zn2 Zn 0.00000 0.29647 1.00000 1.00000
  Zn3 Zn 0.50000 0.70353 0.00000 1.00000
  Zn4 Zn 0.50000 0.29647 1.00000 1.00000
  Zn5 Zn 0.00000 0.70353 0.00000 1.00000
  Zn6 Zn 0.75000 0.85880 0.71760 1.00000
  Ni1 Ni 0.25000 0.94371 0.88742 1.00000
  Ni2 Ni 0.75000 0.05629 0.11258 1.00000
  Ir1 Ir 0.25000 0.34843 0.69687 1.00000
  Ir2 Ir 0.75000 0.65157 0.30313 1.00000
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