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NaSnHgPb

Alexandria ALEX

Alex-ID: agm005192689 · Space group: I-4m2 (#119)

Basic Information

Formula
NaSnHgPb
Alex-ID
agm005192689
Elements
4
Sites
4
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
108.79
ų
Cell a
4.6225
Å
Cell b
4.6549
Å
Cell c
5.9963
Å
α angle
112.84
°
β angle
111.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSnHgPb
Na
1.00 · 25.0%
Sn
1.00 · 25.0%
Hg
1.00 · 25.0%
Pb
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.0807
eV/atom
Corrected total energy
-9.7140
eV
Raw total energy
-9.7140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_59_spg119

Decomposition

Na2SnHg3 Na5(Sn5Hg)2 NaPb3 Pb

Computed at

2023-03-26 08:31:22.135083

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: agm005192689).

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 agm005192689
data_agm005192689
_cell_length_a     4.62254
_cell_length_b     4.65486
_cell_length_c     5.99631
_cell_angle_alpha  112.83906
_cell_angle_beta   111.83870
_cell_angle_gamma  90.00000
_cell_volume       108.79177
_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 0.00707 0.22801 0.45602 1.00000
  Sn1 Sn 0.25737 0.97706 0.95412 1.00000
  Hg1 Hg 0.50722 0.72918 0.45836 1.00000
  Pb1 Pb 0.75890 0.47943 0.95886 1.00000
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