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PmHg4Pb

Alexandria ALEX

Alex-ID: agm005799863 · Space group: Cmmm (#65)

Basic Information

Formula
PmHg4Pb
Alex-ID
agm005799863
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
155.40
ų
Cell a
4.8188
Å
Cell b
4.7138
Å
Cell c
7.2361
Å
α angle
70.99
°
β angle
90.03
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHg4Pb
Pm
1.00 · 16.7%
Hg
4.00 · 66.7%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.2048
eV/atom
Corrected total energy
-11.1317
eV
Raw total energy
-11.1317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1401_spg38

Decomposition

PmHg2Pb Hg

Computed at

2023-07-31 02:24:19.772787

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: agm005799863).

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 agm005799863
data_agm005799863
_cell_length_a     4.81879
_cell_length_b     4.71377
_cell_length_c     7.23606
_cell_angle_alpha  70.99117
_cell_angle_beta   90.02530
_cell_angle_gamma  90.07769
_cell_volume       155.40146
_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 0.50000 0.00000 1.00000
  Hg1 Hg 1.00000 0.33090 0.33821 1.00000
  Hg2 Hg 0.50000 0.17278 0.65444 1.00000
  Hg3 Hg 0.00000 0.66910 0.66179 1.00000
  Hg4 Hg 0.50000 0.82722 0.34556 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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