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Na2Hg12Pb5

Alexandria ALEX

Alex-ID: agm005675718 · Space group: C2/m (#12)

Basic Information

Formula
Na2Hg12Pb5
Alex-ID
agm005675718
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
534.22
ų
Cell a
5.7528
Å
Cell b
10.4310
Å
Cell c
10.4310
Å
α angle
65.68
°
β angle
72.88
°
γ angle
72.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Hg12Pb5
Na
2.00 · 10.5%
Hg
12.00 · 63.2%
Pb
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.0104
eV/atom
Corrected total energy
-25.7080
eV
Raw total energy
-25.7080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0716
eV
DOS at Fermi level
6.1901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_46_spg12

Decomposition

NaHg3 Pb Hg

Computed at

2023-06-26 00:47:34.096351

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: agm005675718).

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 agm005675718
data_agm005675718
_cell_length_a     5.75276
_cell_length_b     10.43100
_cell_length_c     10.43100
_cell_angle_alpha  65.67561
_cell_angle_beta   72.88116
_cell_angle_gamma  72.88114
_cell_volume       534.21987
_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 1.00000 0.24091 0.75909 1.00000
  Na2 Na 0.00000 0.75909 0.24091 1.00000
  Hg1 Hg 0.10865 0.89467 0.89467 1.00000
  Hg2 Hg 0.19827 0.55766 0.05577 1.00000
  Hg3 Hg 0.19827 0.05577 0.55766 1.00000
  Hg4 Hg 0.59898 0.64518 0.16213 1.00000
  Hg5 Hg 0.59898 0.16213 0.64518 1.00000
  Hg6 Hg 0.05882 0.41152 0.41152 1.00000
  Hg7 Hg 0.94118 0.58848 0.58848 1.00000
  Hg8 Hg 0.40102 0.35482 0.83787 1.00000
  Hg9 Hg 0.40102 0.83787 0.35482 1.00000
  Hg10 Hg 0.80173 0.44234 0.94423 1.00000
  Hg11 Hg 0.80173 0.94423 0.44234 1.00000
  Hg12 Hg 0.89135 0.10533 0.10533 1.00000
  Pb1 Pb 0.28166 0.20853 0.20853 1.00000
  Pb2 Pb 0.67162 0.31334 0.31334 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.32838 0.68666 0.68666 1.00000
  Pb5 Pb 0.71834 0.79147 0.79147 1.00000
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