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Na6HgPb3

Alexandria ALEX

Alex-ID: agm006035530 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Na6HgPb3
Alex-ID
agm006035530
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
581.65
ų
Cell a
5.6389
Å
Cell b
9.2218
Å
Cell c
12.0859
Å
α angle
112.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6HgPb3
Na
12.00 · 60.0%
Hg
2.00 · 10.0%
Pb
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.1352
eV/atom
Corrected total energy
-41.5041
eV
Raw total energy
-41.5041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
9.1376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1100_spg11

Decomposition

Na5Pb2 NaHg NaPb

Computed at

2023-09-18 05:37:29

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: agm006035530).

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 agm006035530
data_agm006035530
_cell_length_a     5.63891
_cell_length_b     9.22178
_cell_length_c     12.08594
_cell_angle_alpha  112.25870
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       581.64576
_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 0.75000 0.47149 0.07136 1.00000
  Na2 Na 0.25000 0.52851 0.92864 1.00000
  Na3 Na 0.75000 0.14308 0.17846 1.00000
  Na4 Na 0.25000 0.85692 0.82154 1.00000
  Na5 Na 0.75000 0.97072 0.58673 1.00000
  Na6 Na 0.25000 0.02928 0.41327 1.00000
  Na7 Na 0.75000 0.26679 0.47877 1.00000
  Na8 Na 0.25000 0.73321 0.52123 1.00000
  Na9 Na 0.75000 0.54983 0.36946 1.00000
  Na10 Na 0.25000 0.45017 0.63054 1.00000
  Na11 Na 0.75000 0.77060 0.95769 1.00000
  Na12 Na 0.25000 0.22940 0.04231 1.00000
  Hg1 Hg 0.75000 0.67059 0.66591 1.00000
  Hg2 Hg 0.25000 0.32941 0.33409 1.00000
  Pb1 Pb 0.75000 0.85000 0.27624 1.00000
  Pb2 Pb 0.25000 0.15000 0.72376 1.00000
  Pb3 Pb 0.75000 0.37706 0.77302 1.00000
  Pb4 Pb 0.25000 0.62294 0.22698 1.00000
  Pb5 Pb 0.75000 0.09490 0.87647 1.00000
  Pb6 Pb 0.25000 0.90510 0.12353 1.00000
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