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Pr2AlZn2Rh5

Alexandria ALEX

Alex-ID: agm005142035 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pr2AlZn2Rh5
Alex-ID
agm005142035
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
348.13
ų
Cell a
3.5229
Å
Cell b
9.9408
Å
Cell c
9.9408
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2AlZn2Rh5
Pr
4.00 · 20.0%
Al
2.00 · 10.0%
Zn
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.5796
eV/atom
Corrected total energy
-116.8453
eV
Raw total energy
-116.8453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
8.6308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Pr2ZnRh3 AlZnRh2

Computed at

2022-07-14 12:39:53.687613

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: agm005142035).

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 agm005142035
data_agm005142035
_cell_length_a     3.52289
_cell_length_b     9.94083
_cell_length_c     9.94083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.13207
_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 0.67390 0.17390 1.00000
  Pr2 Pr 0.00000 0.32610 0.82610 1.00000
  Pr3 Pr 0.00000 0.17390 0.32610 1.00000
  Pr4 Pr 0.00000 0.82610 0.67390 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.12614 0.62614 1.00000
  Zn2 Zn 0.00000 0.87386 0.37386 1.00000
  Zn3 Zn 0.00000 0.62614 0.87386 1.00000
  Zn4 Zn 0.00000 0.37386 0.12614 1.00000
  Rh1 Rh 0.50000 0.19789 0.05965 1.00000
  Rh2 Rh 0.50000 0.80211 0.94035 1.00000
  Rh3 Rh 0.50000 0.05965 0.80211 1.00000
  Rh4 Rh 0.50000 0.69789 0.44035 1.00000
  Rh5 Rh 0.50000 0.94035 0.19789 1.00000
  Rh6 Rh 0.50000 0.30211 0.55965 1.00000
  Rh7 Rh 0.50000 0.55965 0.69789 1.00000
  Rh8 Rh 0.50000 0.44035 0.30211 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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