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Pr3Hg5Pd2

Alexandria ALEX

Alex-ID: agm003344892 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Pr3Hg5Pd2
Alex-ID
agm003344892
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
517.73
ų
Cell a
6.4947
Å
Cell b
9.5060
Å
Cell c
9.5060
Å
α angle
85.89
°
β angle
70.03
°
γ angle
70.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Hg5Pd2
Pr
6.00 · 30.0%
Hg
10.00 · 50.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2288
eV/atom
Formation energy
-0.3104
eV/atom
Corrected total energy
-59.2931
eV
Raw total energy
-59.2931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
14.0868
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

PrHg3 PrHgPd

Computed at

2022-02-02 11:27:50.610172

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: agm003344892).

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 agm003344892
data_agm003344892
_cell_length_a     6.49468
_cell_length_b     9.50602
_cell_length_c     9.50602
_cell_angle_alpha  85.89130
_cell_angle_beta   70.02511
_cell_angle_gamma  70.02508
_cell_volume       517.72503
_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 0.25000 0.00000 0.00000 1.00000
  Pr2 Pr 0.75000 0.00000 0.00000 1.00000
  Pr3 Pr 0.36846 0.40278 0.86031 1.00000
  Pr4 Pr 0.63154 0.59722 0.13969 1.00000
  Pr5 Pr 0.86846 0.86031 0.40278 1.00000
  Pr6 Pr 0.13154 0.13969 0.59722 1.00000
  Hg1 Hg 0.25000 0.50000 0.50000 1.00000
  Hg2 Hg 0.75000 0.50000 0.50000 1.00000
  Hg3 Hg 0.50354 0.74646 0.74646 1.00000
  Hg4 Hg 0.99646 0.25354 0.25354 1.00000
  Hg5 Hg 0.49646 0.25354 0.25354 1.00000
  Hg6 Hg 0.00354 0.74646 0.74646 1.00000
  Hg7 Hg 0.12410 0.52927 0.22253 1.00000
  Hg8 Hg 0.87590 0.47073 0.77747 1.00000
  Hg9 Hg 0.62410 0.22253 0.52927 1.00000
  Hg10 Hg 0.37590 0.77747 0.47073 1.00000
  Pd1 Pd 0.13177 0.72836 0.00810 1.00000
  Pd2 Pd 0.86823 0.27164 0.99190 1.00000
  Pd3 Pd 0.63177 0.00810 0.72836 1.00000
  Pd4 Pd 0.36823 0.99190 0.27164 1.00000
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