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Pr2ZnNi5Rh2

Alexandria ALEX

Alex-ID: agm005140281 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pr2ZnNi5Rh2
Alex-ID
agm005140281
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
326.35
ų
Cell a
3.7204
Å
Cell b
9.3658
Å
Cell c
9.3658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ZnNi5Rh2
Pr
4.00 · 20.0%
Zn
2.00 · 10.0%
Ni
10.00 · 50.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2411
eV/atom
Formation energy
-0.1471
eV/atom
Corrected total energy
-111.8778
eV
Raw total energy
-111.8778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
19.8399
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Pr2ZnRh3 PrNi5 Pr3Zn2Rh7 Zn2NiRh

Computed at

2022-07-15 02:35:54.802760

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: agm005140281).

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 agm005140281
data_agm005140281
_cell_length_a     3.72040
_cell_length_b     9.36582
_cell_length_c     9.36582
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.34804
_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 0.00000 0.67191 0.17191 1.00000
  Pr2 Pr 0.00000 0.32809 0.82809 1.00000
  Pr3 Pr 0.00000 0.17191 0.32809 1.00000
  Pr4 Pr 0.00000 0.82809 0.67191 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.18687 0.05551 1.00000
  Ni2 Ni 0.50000 0.81313 0.94449 1.00000
  Ni3 Ni 0.50000 0.05551 0.81313 1.00000
  Ni4 Ni 0.50000 0.68687 0.44449 1.00000
  Ni5 Ni 0.50000 0.94449 0.18687 1.00000
  Ni6 Ni 0.50000 0.31313 0.55551 1.00000
  Ni7 Ni 0.50000 0.55551 0.68687 1.00000
  Ni8 Ni 0.50000 0.44449 0.31313 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.12917 0.62917 1.00000
  Rh2 Rh 0.00000 0.87083 0.37083 1.00000
  Rh3 Rh 0.00000 0.62917 0.87083 1.00000
  Rh4 Rh 0.00000 0.37083 0.12917 1.00000
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