Navigation

HEAS Data Platform · Materials Science Database

Na(LiHg)3

Alexandria ALEX

Alex-ID: agm005402468 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Na(LiHg)3
Alex-ID
agm005402468
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
399.94
ų
Cell a
7.3677
Å
Cell b
7.3677
Å
Cell c
7.3677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(LiHg)3
Na
2.00 · 14.3%
Hg
6.00 · 42.9%
Li
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2941
eV/atom
Formation energy
-0.0031
eV/atom
Corrected total energy
-16.3296
eV
Raw total energy
-16.3296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Li4Hg3 NaLi4Hg5 Na8Hg3

Computed at

2022-10-04 19:31:55

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: agm005402468).

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 agm005402468
data_agm005402468
_cell_length_a     7.36769
_cell_length_b     7.36769
_cell_length_c     7.36769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.93927
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.25000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 0.25000 1.00000
  Hg3 Hg 0.50000 0.75000 0.00000 1.00000
  Hg4 Hg 0.75000 0.00000 0.50000 1.00000
  Hg5 Hg 0.00000 0.50000 0.75000 1.00000
  Hg6 Hg 0.50000 0.25000 0.00000 1.00000
  Li1 Li 0.00000 0.25000 0.50000 1.00000
  Li2 Li 0.00000 0.75000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.75000 1.00000
  Li4 Li 0.75000 0.50000 0.00000 1.00000
  Li5 Li 0.50000 0.00000 0.25000 1.00000
  Li6 Li 0.25000 0.50000 0.00000 1.00000
Get direct link