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Pm6Hg2Pb3

Alexandria ALEX

Alex-ID: agm003348908 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm6Hg2Pb3
Alex-ID
agm003348908
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
362.21
ų
Cell a
4.8567
Å
Cell b
4.8567
Å
Cell c
15.7354
Å
α angle
98.88
°
β angle
98.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Hg2Pb3
Pm
6.00 · 54.5%
Hg
2.00 · 18.2%
Pb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3813
eV/atom
Formation energy
-0.1515
eV/atom
Corrected total energy
-42.0166
eV
Raw total energy
-42.0166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
11.3285
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B3C6_167_spg139

Decomposition

Pm5HgPb3 PmHg

Computed at

2022-02-02 18:51:35.592901

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: agm003348908).

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 agm003348908
data_agm003348908
_cell_length_a     4.85666
_cell_length_b     4.85666
_cell_length_c     15.73543
_cell_angle_alpha  98.87749
_cell_angle_beta   98.87749
_cell_angle_gamma  90.00000
_cell_volume       362.20622
_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 0.07061 0.57061 0.14122 1.00000
  Pm2 Pm 0.57061 0.07061 0.14122 1.00000
  Pm3 Pm 0.92939 0.42939 0.85878 1.00000
  Pm4 Pm 0.42939 0.92939 0.85878 1.00000
  Pm5 Pm 0.72757 0.72756 0.45513 1.00000
  Pm6 Pm 0.27243 0.27244 0.54487 1.00000
  Hg1 Hg 0.36811 0.36811 0.73623 1.00000
  Hg2 Hg 0.63189 0.63189 0.26377 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.83582 0.83582 0.67164 1.00000
  Pb3 Pb 0.16418 0.16418 0.32836 1.00000
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