Navigation

HEAS Data Platform · Materials Science Database

Na2Mg12Hg7

Alexandria ALEX

Alex-ID: agm005669265 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Na2Mg12Hg7
Alex-ID
agm005669265
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
476.33
ų
Cell a
3.4674
Å
Cell b
12.5945
Å
Cell c
12.5945
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mg12Hg7
Na
2.00 · 9.5%
Mg
12.00 · 57.1%
Hg
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.1686
eV/atom
Corrected total energy
-27.8402
eV
Raw total energy
-27.8402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_27_spg147

Decomposition

Mg2Hg Na3Hg2 Na8Hg3

Computed at

2023-06-21 08:42:50.362774

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: agm005669265).

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 agm005669265
data_agm005669265
_cell_length_a     3.46745
_cell_length_b     12.59454
_cell_length_c     12.59454
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       476.32716
_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 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.66667 0.33333 1.00000
  Mg1 Mg 0.50000 0.87734 0.59399 1.00000
  Mg2 Mg 0.50000 0.71666 0.12266 1.00000
  Mg3 Mg 0.50000 0.40601 0.28334 1.00000
  Mg4 Mg 0.50000 0.25218 0.81706 1.00000
  Mg5 Mg 0.50000 0.56489 0.74782 1.00000
  Mg6 Mg 0.50000 0.18294 0.43511 1.00000
  Mg7 Mg 0.00000 0.07482 0.57596 1.00000
  Mg8 Mg 0.00000 0.50114 0.92518 1.00000
  Mg9 Mg 0.00000 0.42404 0.49886 1.00000
  Mg10 Mg 0.00000 0.78405 0.74154 1.00000
  Mg11 Mg 0.00000 0.95748 0.21595 1.00000
  Mg12 Mg 0.00000 0.25846 0.04252 1.00000
  Hg1 Hg 0.00000 0.33333 0.66667 1.00000
  Hg2 Hg 0.00000 0.04727 0.80092 1.00000
  Hg3 Hg 0.00000 0.75365 0.95273 1.00000
  Hg4 Hg 0.00000 0.19908 0.24635 1.00000
  Hg5 Hg 0.50000 0.62301 0.53243 1.00000
  Hg6 Hg 0.50000 0.90942 0.37699 1.00000
  Hg7 Hg 0.50000 0.46757 0.09058 1.00000
Get direct link