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Pr(HgPd)2

Alexandria ALEX

Alex-ID: agm044796675 · Space group: C2/m (#12)

Basic Information

Formula
Pr(HgPd)2
Alex-ID
agm044796675
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.01
ų
Cell a
4.9626
Å
Cell b
4.9626
Å
Cell c
5.3511
Å
α angle
72.03
°
β angle
107.97
°
γ angle
118.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(HgPd)2
Pr
1.00 · 20.0%
Hg
2.00 · 40.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.4712
eV/atom
Corrected total energy
-18.2473
eV
Raw total energy
-18.2473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_487_spg12

Decomposition

PrHg2Pd PrHgPd4 Hg

Computed at

2025-04-14 12:16:48

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: agm044796675).

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 agm044796675
data_agm044796675
_cell_length_a     4.96257
_cell_length_b     4.96257
_cell_length_c     5.35111
_cell_angle_alpha  72.03109
_cell_angle_beta   107.96891
_cell_angle_gamma  118.58455
_cell_volume       108.01380
_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 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.75325 0.24675 0.16329 1.00000
  Hg2 Hg 0.24675 0.75325 0.83671 1.00000
  Pd1 Pd 0.89027 0.10973 0.73305 1.00000
  Pd2 Pd 0.10973 0.89027 0.26695 1.00000
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