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Pr3HgPd3Pb2

Alexandria ALEX

Alex-ID: agm034743417 · Space group: Amm2 (#38)

Basic Information

Formula
Pr3HgPd3Pb2
Alex-ID
agm034743417
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
219.95
ų
Cell a
7.9014
Å
Cell b
7.9014
Å
Cell c
4.0478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3HgPd3Pb2
Pr
3.00 · 33.3%
Hg
1.00 · 11.1%
Pd
3.00 · 33.3%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.6880
eV/atom
Corrected total energy
-43.9001
eV
Raw total energy
-43.9001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

PrHgPd PrPdPb

Computed at

2024-12-11 20:07:14

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: agm034743417).

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 agm034743417
data_agm034743417
_cell_length_a     7.90144
_cell_length_b     7.90144
_cell_length_c     4.04778
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.50245
_cell_volume       219.94615
_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 0.07007 0.67281 0.50000 1.00000
  Pr2 Pr 0.67281 0.07007 0.50000 1.00000
  Pr3 Pr 0.25046 0.25046 0.50000 1.00000
  Hg1 Hg 0.93244 0.93244 0.00000 1.00000
  Pd1 Pd 0.66187 0.66187 0.50000 1.00000
  Pd2 Pd 0.33814 0.00064 0.00000 1.00000
  Pd3 Pd 0.00064 0.33814 0.00000 1.00000
  Pb1 Pb 0.40866 0.66504 0.00000 1.00000
  Pb2 Pb 0.66504 0.40866 0.00000 1.00000
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