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Pr5Hg2Pb5

Alexandria ALEX

Alex-ID: agm005661509 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Hg2Pb5
Alex-ID
agm005661509
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.31
ų
Cell a
4.8254
Å
Cell b
8.8637
Å
Cell c
9.4345
Å
α angle
77.18
°
β angle
75.18
°
γ angle
74.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Hg2Pb5
Pr
5.00 · 41.7%
Hg
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-0.4662
eV/atom
Corrected total energy
-48.7772
eV
Raw total energy
-48.7772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Pr3Hg4 Pr3Hg5 Pr3Pb4

Computed at

2023-06-19 06:13:20.682185

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: agm005661509).

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 agm005661509
data_agm005661509
_cell_length_a     4.82543
_cell_length_b     8.86369
_cell_length_c     9.43452
_cell_angle_alpha  77.18003
_cell_angle_beta   75.18299
_cell_angle_gamma  74.20467
_cell_volume       370.31253
_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
  Pr2 Pr 0.39672 0.29741 0.90915 1.00000
  Pr3 Pr 0.30883 0.05906 0.32327 1.00000
  Pr4 Pr 0.69117 0.94094 0.67673 1.00000
  Pr5 Pr 0.60328 0.70259 0.09085 1.00000
  Hg1 Hg 0.86561 0.55188 0.71690 1.00000
  Hg2 Hg 0.13439 0.44812 0.28310 1.00000
  Pb1 Pb 0.92773 0.78404 0.36051 1.00000
  Pb2 Pb 0.23363 0.69325 0.83948 1.00000
  Pb3 Pb 0.76637 0.30675 0.16052 1.00000
  Pb4 Pb 0.07227 0.21596 0.63949 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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