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Na12AgHg7

Alexandria ALEX

Alex-ID: agm003702811 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Na12AgHg7
Alex-ID
agm003702811
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
557.77
ų
Cell a
8.8130
Å
Cell b
8.8130
Å
Cell c
8.8130
Å
α angle
107.76
°
β angle
107.76
°
γ angle
107.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na12AgHg7
Na
12.00 · 60.0%
Ag
1.00 · 5.0%
Hg
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.1291
eV/atom
Corrected total energy
-23.7874
eV
Raw total energy
-23.7874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_24_spg148

Decomposition

Na3Hg2 Na8Hg3 NaAg2

Computed at

2022-04-13 19:16:08.261811

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: agm003702811).

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 agm003702811
data_agm003702811
_cell_length_a     8.81300
_cell_length_b     8.81300
_cell_length_c     8.81300
_cell_angle_alpha  107.76248
_cell_angle_beta   107.76248
_cell_angle_gamma  107.76248
_cell_volume       557.77431
_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 0.04519 0.32277 0.87313 1.00000
  Na2 Na 0.67723 0.12687 0.95481 1.00000
  Na3 Na 0.64836 0.20157 0.51768 1.00000
  Na4 Na 0.79843 0.48232 0.35164 1.00000
  Na5 Na 0.12687 0.95481 0.67723 1.00000
  Na6 Na 0.48232 0.35164 0.79843 1.00000
  Na7 Na 0.51768 0.64836 0.20157 1.00000
  Na8 Na 0.87313 0.04519 0.32277 1.00000
  Na9 Na 0.20157 0.51768 0.64836 1.00000
  Na10 Na 0.35164 0.79843 0.48232 1.00000
  Na11 Na 0.32277 0.87313 0.04519 1.00000
  Na12 Na 0.95481 0.67723 0.12687 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.91337 0.62154 0.75427 1.00000
  Hg2 Hg 0.37846 0.24573 0.08663 1.00000
  Hg3 Hg 0.24573 0.08663 0.37846 1.00000
  Hg4 Hg 0.50000 0.50000 0.50000 1.00000
  Hg5 Hg 0.75427 0.91337 0.62154 1.00000
  Hg6 Hg 0.62154 0.75427 0.91337 1.00000
  Hg7 Hg 0.08663 0.37846 0.24573 1.00000
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