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Pr3Hg5Pd

Alexandria ALEX

Alex-ID: agm034294724 · Space group: P-62m (#189)

Basic Information

Formula
Pr3Hg5Pd
Alex-ID
agm034294724
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
230.39
ų
Cell a
8.1536
Å
Cell b
8.1536
Å
Cell c
4.0016
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Hg5Pd
Pr
3.00 · 33.3%
Hg
5.00 · 55.6%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.4566
eV/atom
Corrected total energy
-25.4591
eV
Raw total energy
-25.4591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1483
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_1373_spg44

Decomposition

PrHg2 PrHgPd

Computed at

2024-11-02 18:59:14.279547

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: agm034294724).

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 agm034294724
data_agm034294724
_cell_length_a     8.15359
_cell_length_b     8.15359
_cell_length_c     4.00157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       230.38734
_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 0.61657 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.61657 0.00000 1.00000
  Pr3 Pr 0.38343 0.38343 0.00000 1.00000
  Hg1 Hg 0.74194 0.74194 0.50000 1.00000
  Hg2 Hg 0.00000 0.25806 0.50000 1.00000
  Hg3 Hg 0.25806 0.00000 0.50000 1.00000
  Hg4 Hg 0.66667 0.33333 0.50000 1.00000
  Hg5 Hg 0.33333 0.66667 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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