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PrRh2Pb

Alexandria ALEX

Alex-ID: agm005602212 · Space group: Pmma (#51)

Basic Information

Formula
PrRh2Pb
Alex-ID
agm005602212
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
177.84
ų
Cell a
4.4197
Å
Cell b
5.6137
Å
Cell c
7.1678
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrRh2Pb
Pr
2.00 · 25.0%
Rh
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.4986
eV/atom
Corrected total energy
-50.3792
eV
Raw total energy
-50.3792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
6.2984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_35_spg51

Decomposition

Pr2Rh3Pb5 Rh5Pb7 PrRh2

Computed at

2023-07-13 08:47:03.378810

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: agm005602212).

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 agm005602212
data_agm005602212
_cell_length_a     4.41974
_cell_length_b     5.61372
_cell_length_c     7.16776
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.84060
_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 0.25000 0.74126 1.00000
  Pr2 Pr 0.00000 0.75000 0.25874 1.00000
  Rh1 Rh 0.00000 0.75000 0.86582 1.00000
  Rh2 Rh 0.00000 0.25000 0.13418 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  Rh4 Rh 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.50000 0.75000 0.64159 1.00000
  Pb2 Pb 0.50000 0.25000 0.35841 1.00000
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