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Na12Hg6O

Alexandria ALEX

Alex-ID: agm006113869 · Space group: R-3 (#148)

Basic Information

Formula
Na12Hg6O
Alex-ID
agm006113869
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
527.59
ų
Cell a
8.0877
Å
Cell b
8.0877
Å
Cell c
8.0877
Å
α angle
87.53
°
β angle
87.53
°
γ angle
87.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na12Hg6O
Na
12.00 · 63.2%
Hg
6.00 · 31.6%
O
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.3485
eV/atom
Corrected total energy
-29.5733
eV
Raw total energy
-28.8710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_112_spg148

Decomposition

Na3Hg2 Na8Hg3 Na2O

Computed at

2023-08-26 05:49:38.393060

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: agm006113869).

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 agm006113869
data_agm006113869
_cell_length_a     8.08768
_cell_length_b     8.08768
_cell_length_c     8.08768
_cell_angle_alpha  87.53407
_cell_angle_beta   87.53407
_cell_angle_gamma  87.53407
_cell_volume       527.59021
_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 0.34970 0.13313 0.48641 1.00000
  Na2 Na 0.13313 0.48641 0.34970 1.00000
  Na3 Na 0.48641 0.34970 0.13313 1.00000
  Na4 Na 0.65030 0.86687 0.51359 1.00000
  Na5 Na 0.86687 0.51359 0.65030 1.00000
  Na6 Na 0.51359 0.65030 0.86687 1.00000
  Na7 Na 0.96199 0.05374 0.72303 1.00000
  Na8 Na 0.27697 0.03801 0.94626 1.00000
  Na9 Na 0.94626 0.27697 0.03801 1.00000
  Na10 Na 0.03801 0.94626 0.27697 1.00000
  Na11 Na 0.72303 0.96199 0.05374 1.00000
  Na12 Na 0.05374 0.72303 0.96199 1.00000
  Hg1 Hg 0.23951 0.40629 0.75886 1.00000
  Hg2 Hg 0.59371 0.24114 0.76049 1.00000
  Hg3 Hg 0.24114 0.76049 0.59371 1.00000
  Hg4 Hg 0.76049 0.59371 0.24114 1.00000
  Hg5 Hg 0.40629 0.75886 0.23951 1.00000
  Hg6 Hg 0.75886 0.23951 0.40629 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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