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Pm2Hg7Pb3

Alexandria ALEX

Alex-ID: agm003353262 · Space group: P2/m (#10)

Basic Information

Formula
Pm2Hg7Pb3
Alex-ID
agm003353262
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
338.46
ų
Cell a
3.7162
Å
Cell b
5.6511
Å
Cell c
16.4176
Å
α angle
79.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Hg7Pb3
Pm
2.00 · 16.7%
Hg
7.00 · 58.3%
Pb
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-0.1361
eV/atom
Corrected total energy
-24.7858
eV
Raw total energy
-24.7858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0579
eV
DOS at Fermi level
5.8256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Pm2(HgPb)3 Hg

Computed at

2022-02-03 02:59:53.821020

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: agm003353262).

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 agm003353262
data_agm003353262
_cell_length_a     3.71616
_cell_length_b     5.65110
_cell_length_c     16.41762
_cell_angle_alpha  79.01173
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.45582
_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 0.50000 0.60154 0.31600 1.00000
  Pm2 Pm 0.50000 0.39846 0.68400 1.00000
  Hg1 Hg 0.50000 0.75070 0.49773 1.00000
  Hg2 Hg 0.50000 0.24930 0.50227 1.00000
  Hg3 Hg 0.00000 0.61457 0.15830 1.00000
  Hg4 Hg 0.00000 0.00000 0.00000 1.00000
  Hg5 Hg 0.00000 0.38543 0.84170 1.00000
  Hg6 Hg 0.50000 0.89107 0.82511 1.00000
  Hg7 Hg 0.50000 0.10893 0.17489 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.08472 0.34786 1.00000
  Pb3 Pb 0.00000 0.91528 0.65214 1.00000
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