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Pr4H3(Pd2Pb)2

Alexandria ALEX

Alex-ID: agm073032001 · Space group: Amm2 (#38)

Basic Information

Formula
Pr4H3(Pd2Pb)2
Alex-ID
agm073032001
Elements
4
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
258.37
ų
Cell a
8.2433
Å
Cell b
8.2433
Å
Cell c
3.8023
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4H3(Pd2Pb)2
Pr
4.00 · 30.8%
H
3.00 · 23.1%
Pd
4.00 · 30.8%
Pb
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-0.7040
eV/atom
Corrected total energy
-66.1946
eV
Raw total energy
-66.1946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4D4_13_spg38

Decomposition

Pr3H2(PdPb)3 PrPdPb PrH2 Pr8Pd24Pb

Computed at

2024-10-28 22:51:09

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: agm073032001).

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 agm073032001
data_agm073032001
_cell_length_a     8.24332
_cell_length_b     8.24332
_cell_length_c     3.80229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.58501
_cell_volume       258.36764
_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 0.17448 0.16901 0.50000 1.00000
  Pr2 Pr 0.83099 0.82552 0.50000 1.00000
  Pr3 Pr 0.67246 0.32754 0.50000 1.00000
  Pr4 Pr 0.32309 0.67691 0.50000 1.00000
  H1 H 0.61858 0.62205 0.50000 1.00000
  H2 H 0.37795 0.38142 0.50000 1.00000
  H3 H 0.88109 0.11891 0.50000 1.00000
  Pd1 Pd 0.62288 0.62608 0.00000 1.00000
  Pd2 Pd 0.37392 0.37712 0.00000 1.00000
  Pd3 Pd 0.87817 0.12183 0.00000 1.00000
  Pd4 Pd 0.12553 0.87447 0.00000 1.00000
  Pb1 Pb 0.00099 0.49678 0.00000 1.00000
  Pb2 Pb 0.50322 0.99901 0.00000 1.00000
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