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Na3Hg4Pb

Alexandria ALEX

Alex-ID: agm003551998 · Space group: Immm (#71)

Basic Information

Formula
Na3Hg4Pb
Alex-ID
agm003551998
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
221.10
ų
Cell a
3.3303
Å
Cell b
10.1067
Å
Cell c
8.4535
Å
α angle
126.71
°
β angle
101.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Hg4Pb
Na
3.00 · 37.5%
Hg
4.00 · 50.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.1278
eV/atom
Corrected total energy
-10.1314
eV
Raw total energy
-10.1314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_352_spg71

Decomposition

Na4Hg7 NaHg NaPb3

Computed at

2022-03-22 18:52:09.646954

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: agm003551998).

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 agm003551998
data_agm003551998
_cell_length_a     3.33027
_cell_length_b     10.10669
_cell_length_c     8.45352
_cell_angle_alpha  126.71107
_cell_angle_beta   101.36013
_cell_angle_gamma  90.00000
_cell_volume       221.10227
_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
  Na1 Na 0.22067 0.22067 0.44133 1.00000
  Na2 Na 0.77933 0.77933 0.55867 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.37358 0.14412 0.74716 1.00000
  Hg2 Hg 0.62642 0.85588 0.25284 1.00000
  Hg3 Hg 0.62642 0.39696 0.25284 1.00000
  Hg4 Hg 0.37358 0.60304 0.74716 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
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