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Na3Hg4Pb3

Alexandria ALEX

Alex-ID: agm005687933 · Space group: Amm2 (#38)

Basic Information

Formula
Na3Hg4Pb3
Alex-ID
agm005687933
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
276.78
ų
Cell a
3.6980
Å
Cell b
8.6543
Å
Cell c
8.6543
Å
α angle
92.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Hg4Pb3
Na
3.00 · 30.0%
Hg
4.00 · 40.0%
Pb
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.1153
eV/atom
Corrected total energy
-17.6784
eV
Raw total energy
-17.6784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

NaPb3 NaHg2

Computed at

2023-06-29 08:42:56.908611

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: agm005687933).

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 agm005687933
data_agm005687933
_cell_length_a     3.69804
_cell_length_b     8.65431
_cell_length_c     8.65431
_cell_angle_alpha  92.15667
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.77662
_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 0.50000 0.82686 0.17314 1.00000
  Na2 Na 0.50000 0.33499 0.32775 1.00000
  Na3 Na 0.50000 0.67225 0.66501 1.00000
  Hg1 Hg 0.00000 0.63018 0.36982 1.00000
  Hg2 Hg 0.00000 0.38511 0.61489 1.00000
  Hg3 Hg 0.00000 0.86138 0.87678 1.00000
  Hg4 Hg 0.00000 0.12322 0.13862 1.00000
  Pb1 Pb 0.00000 0.48938 0.00059 1.00000
  Pb2 Pb 0.00000 0.99941 0.51062 1.00000
  Pb3 Pb 0.50000 0.17722 0.82278 1.00000
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