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Na5Hg2Pb5

Alexandria ALEX

Alex-ID: agm005652579 · Space group: C2/m (#12)

Basic Information

Formula
Na5Hg2Pb5
Alex-ID
agm005652579
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.23
ų
Cell a
4.7605
Å
Cell b
10.4103
Å
Cell c
7.5279
Å
α angle
74.83
°
β angle
71.57
°
γ angle
76.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Hg2Pb5
Na
5.00 · 41.7%
Hg
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.1240
eV/atom
Corrected total energy
-27.3462
eV
Raw total energy
-27.3462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

NaHg NaPb3 NaPb

Computed at

2023-06-19 04:42:34.156487

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: agm005652579).

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 agm005652579
data_agm005652579
_cell_length_a     4.76046
_cell_length_b     10.41026
_cell_length_c     7.52792
_cell_angle_alpha  74.82769
_cell_angle_beta   71.56760
_cell_angle_gamma  76.78294
_cell_volume       337.22620
_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 0.50000 0.50000 1.00000
  Na2 Na 0.40449 0.26675 0.92426 1.00000
  Na3 Na 0.33808 0.99798 0.32585 1.00000
  Na4 Na 0.66192 0.00202 0.67415 1.00000
  Na5 Na 0.59551 0.73325 0.07574 1.00000
  Hg1 Hg 0.83851 0.49519 0.82779 1.00000
  Hg2 Hg 0.16149 0.50481 0.17221 1.00000
  Pb1 Pb 0.91396 0.75513 0.41696 1.00000
  Pb2 Pb 0.25771 0.74408 0.74050 1.00000
  Pb3 Pb 0.74229 0.25592 0.25950 1.00000
  Pb4 Pb 0.08604 0.24487 0.58304 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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