Navigation

HEAS Data Platform · Materials Science Database

Na4LiHg3

Alexandria ALEX

Alex-ID: agm005993298 · Space group: Immm (#71)

Basic Information

Formula
Na4LiHg3
Alex-ID
agm005993298
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
216.56
ų
Cell a
3.4565
Å
Cell b
9.0829
Å
Cell c
8.4376
Å
α angle
122.56
°
β angle
101.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4LiHg3
Na
4.00 · 50.0%
Hg
3.00 · 37.5%
Li
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
-0.1472
eV/atom
Corrected total energy
-9.4505
eV
Raw total energy
-9.4505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_357_spg71

Decomposition

Na3Hg2 NaLi4Hg5 Na8Hg3

Computed at

2023-09-29 02:21:22.435338

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: agm005993298).

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 agm005993298
data_agm005993298
_cell_length_a     3.45650
_cell_length_b     9.08290
_cell_length_c     8.43756
_cell_angle_alpha  122.56407
_cell_angle_beta   101.81945
_cell_angle_gamma  90.00000
_cell_volume       216.55920
_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 0.64117 0.84085 0.28235 1.00000
  Na2 Na 0.35883 0.15915 0.71765 1.00000
  Na3 Na 0.35883 0.55851 0.71765 1.00000
  Na4 Na 0.64117 0.44149 0.28235 1.00000
  Hg1 Hg 0.83674 0.83675 0.67349 1.00000
  Hg2 Hg 0.16326 0.16325 0.32651 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
Get direct link