Navigation

HEAS Data Platform · Materials Science Database

Na3(Hg4Sb)2

Alexandria ALEX

Alex-ID: agm005646764 · Space group: R-3m (#166)

Basic Information

Formula
Na3(Hg4Sb)2
Alex-ID
agm005646764
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
426.64
ų
Cell a
6.0151
Å
Cell b
6.0151
Å
Cell c
14.0518
Å
α angle
77.64
°
β angle
77.64
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(Hg4Sb)2
Na
3.00 · 23.1%
Hg
8.00 · 61.5%
Sb
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
-0.0089
eV/atom
Corrected total energy
-15.2056
eV
Raw total energy
-15.2056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_227_spg166

Decomposition

NaHg3 NaHgSb Hg

Computed at

2023-06-18 19:22:40.094605

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: agm005646764).

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 agm005646764
data_agm005646764
_cell_length_a     6.01509
_cell_length_b     6.01509
_cell_length_c     14.05176
_cell_angle_alpha  77.64120
_cell_angle_beta   77.64120
_cell_angle_gamma  60.00000
_cell_volume       426.63904
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.20715 0.20715 0.37855 1.00000
  Na3 Na 0.79285 0.79285 0.62145 1.00000
  Hg1 Hg 0.32277 0.32277 0.03168 1.00000
  Hg2 Hg 0.67723 0.67723 0.96832 1.00000
  Hg3 Hg 0.23140 0.73468 0.80252 1.00000
  Hg4 Hg 0.73468 0.23140 0.80252 1.00000
  Hg5 Hg 0.23140 0.23140 0.80252 1.00000
  Hg6 Hg 0.26532 0.76860 0.19748 1.00000
  Hg7 Hg 0.76860 0.26532 0.19748 1.00000
  Hg8 Hg 0.76860 0.76860 0.19748 1.00000
  Sb1 Sb 0.46583 0.46583 0.60251 1.00000
  Sb2 Sb 0.53417 0.53417 0.39749 1.00000
Get direct link