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PmHg6Pb

Alexandria ALEX

Alex-ID: agm005751708 · Space group: R-3m (#166)

Basic Information

Formula
PmHg6Pb
Alex-ID
agm005751708
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
236.91
ų
Cell a
8.3653
Å
Cell b
8.3653
Å
Cell c
6.2135
Å
α angle
47.69
°
β angle
47.69
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHg6Pb
Pm
1.00 · 12.5%
Hg
6.00 · 75.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1906
eV/atom
Formation energy
0.0083
eV/atom
Corrected total energy
-10.5585
eV
Raw total energy
-10.5585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_178_spg148

Decomposition

PmHg2Pb Hg

Computed at

2023-07-25 03:24:35.385527

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: agm005751708).

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 agm005751708
data_agm005751708
_cell_length_a     8.36528
_cell_length_b     8.36528
_cell_length_c     6.21350
_cell_angle_alpha  47.68907
_cell_angle_beta   47.68907
_cell_angle_gamma  59.99999
_cell_volume       236.90607
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.15518 0.15518 0.16827 1.00000
  Hg2 Hg 0.15518 0.52137 0.16827 1.00000
  Hg3 Hg 0.47863 0.84482 0.83173 1.00000
  Hg4 Hg 0.84482 0.47863 0.83173 1.00000
  Hg5 Hg 0.84482 0.84482 0.83173 1.00000
  Hg6 Hg 0.52137 0.15518 0.16827 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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