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Pm2Hg3Pb

Alexandria ALEX

Alex-ID: agm005668667 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Hg3Pb
Alex-ID
agm005668667
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.21
ų
Cell a
4.9849
Å
Cell b
8.8752
Å
Cell c
8.0883
Å
α angle
82.05
°
β angle
72.05
°
γ angle
73.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Hg3Pb
Pm
4.00 · 33.3%
Hg
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.3573
eV/atom
Corrected total energy
-32.8723
eV
Raw total energy
-32.8723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0550
eV
DOS at Fermi level
8.5179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1386_spg12

Decomposition

PmHg2 Pm2HgPb3

Computed at

2023-08-24 06:00:48.942542

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: agm005668667).

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 agm005668667
data_agm005668667
_cell_length_a     4.98491
_cell_length_b     8.87518
_cell_length_c     8.08834
_cell_angle_alpha  82.05307
_cell_angle_beta   72.05196
_cell_angle_gamma  73.68998
_cell_volume       326.20531
_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 0.60720 0.03789 0.74771 1.00000
  Pm2 Pm 0.39280 0.96211 0.25229 1.00000
  Pm3 Pm 0.22925 0.39222 0.14928 1.00000
  Pm4 Pm 0.77075 0.60778 0.85072 1.00000
  Hg1 Hg 0.72851 0.18106 0.36192 1.00000
  Hg2 Hg 0.09290 0.26029 0.55390 1.00000
  Hg3 Hg 0.43384 0.43211 0.70020 1.00000
  Hg4 Hg 0.56616 0.56789 0.29980 1.00000
  Hg5 Hg 0.90710 0.73971 0.44610 1.00000
  Hg6 Hg 0.27149 0.81894 0.63808 1.00000
  Pb1 Pb 0.08195 0.80272 0.03339 1.00000
  Pb2 Pb 0.91805 0.19728 0.96661 1.00000
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