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Pr2YRh3

Alexandria ALEX

Alex-ID: agm012272298 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Pr2YRh3
Alex-ID
agm012272298
Elements
3
Sites
24
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
526.98
ų
Cell a
6.1175
Å
Cell b
6.1175
Å
Cell c
14.9354
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2YRh3
Pr
8.00 · 33.3%
Y
4.00 · 16.7%
Rh
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.6630
eV/atom
Corrected total energy
-168.2535
eV
Raw total energy
-168.2535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
17.9600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4717_spg14

Decomposition

YRh PrRh

Computed at

2025-04-14 15:11:04

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: agm012272298).

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 agm012272298
data_agm012272298
_cell_length_a     6.11748
_cell_length_b     6.11748
_cell_length_c     14.93538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.46654
_cell_volume       526.98403
_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 0.62460 0.37540 0.24906 1.00000
  Pr2 Pr 0.12460 0.87540 0.25094 1.00000
  Pr3 Pr 0.62629 0.37371 0.91771 1.00000
  Pr4 Pr 0.12629 0.87371 0.58229 1.00000
  Pr5 Pr 0.87371 0.12629 0.41771 1.00000
  Pr6 Pr 0.37371 0.62629 0.08229 1.00000
  Pr7 Pr 0.87540 0.12460 0.74906 1.00000
  Pr8 Pr 0.37540 0.62460 0.75094 1.00000
  Y1 Y 0.62341 0.37659 0.58279 1.00000
  Y2 Y 0.12341 0.87659 0.91721 1.00000
  Y3 Y 0.87659 0.12341 0.08279 1.00000
  Y4 Y 0.37659 0.62341 0.41721 1.00000
  Rh1 Rh 0.88038 0.63163 0.08084 1.00000
  Rh2 Rh 0.38038 0.13163 0.41916 1.00000
  Rh3 Rh 0.86837 0.61962 0.41916 1.00000
  Rh4 Rh 0.36837 0.11962 0.08084 1.00000
  Rh5 Rh 0.87571 0.62429 0.75000 1.00000
  Rh6 Rh 0.37571 0.12429 0.75000 1.00000
  Rh7 Rh 0.62429 0.87571 0.25000 1.00000
  Rh8 Rh 0.12429 0.37571 0.25000 1.00000
  Rh9 Rh 0.63163 0.88038 0.91916 1.00000
  Rh10 Rh 0.13163 0.38038 0.58084 1.00000
  Rh11 Rh 0.61962 0.86837 0.58084 1.00000
  Rh12 Rh 0.11962 0.36837 0.91916 1.00000
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