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NaSr(Hg2Pb)2

Alexandria ALEX

Alex-ID: agm017185103 · Space group: R-3m (#166)

Basic Information

Formula
NaSr(Hg2Pb)2
Alex-ID
agm017185103
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.72
ų
Cell a
9.3950
Å
Cell b
9.3950
Å
Cell c
9.3950
Å
α angle
33.23
°
β angle
33.23
°
γ angle
33.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr(Hg2Pb)2
Na
1.00 · 12.5%
Sr
1.00 · 12.5%
Hg
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.2464
eV/atom
Corrected total energy
-13.8401
eV
Raw total energy
-13.8401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

NaSrHg6 NaHg2 SrPb3 Pb

Computed at

2025-07-01 06:09:40

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: agm017185103).

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 agm017185103
data_agm017185103
_cell_length_a     9.39496
_cell_length_b     9.39496
_cell_length_c     9.39496
_cell_angle_alpha  33.23222
_cell_angle_beta   33.23222
_cell_angle_gamma  33.23222
_cell_volume       221.72312
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.61944 0.61944 0.61944 1.00000
  Hg2 Hg 0.12864 0.12864 0.12864 1.00000
  Hg3 Hg 0.87136 0.87136 0.87136 1.00000
  Hg4 Hg 0.38056 0.38056 0.38056 1.00000
  Pb1 Pb 0.24988 0.24988 0.24988 1.00000
  Pb2 Pb 0.75012 0.75012 0.75012 1.00000
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