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Na2Hg3Au7

Alexandria ALEX

Alex-ID: agm024594056 · Space group: R-3m (#166)

Basic Information

Formula
Na2Hg3Au7
Alex-ID
agm024594056
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
266.11
ų
Cell a
10.4227
Å
Cell b
10.4227
Å
Cell c
10.4227
Å
α angle
30.98
°
β angle
30.98
°
γ angle
30.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Hg3Au7
Na
2.00 · 16.7%
Hg
3.00 · 25.0%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
-0.0523
eV/atom
Corrected total energy
-27.2902
eV
Raw total energy
-27.2902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

NaAu5 NaAu2 Hg

Computed at

2025-05-17 02:45:55

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: agm024594056).

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 agm024594056
data_agm024594056
_cell_length_a     10.42266
_cell_length_b     10.42266
_cell_length_c     10.42266
_cell_angle_alpha  30.97927
_cell_angle_beta   30.97927
_cell_angle_gamma  30.97927
_cell_volume       266.10796
_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 0.33380 0.33380 0.33380 1.00000
  Na2 Na 0.66620 0.66620 0.66620 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.13772 0.13772 0.13772 1.00000
  Hg3 Hg 0.86228 0.86228 0.86228 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.08440 0.58894 0.58894 1.00000
  Au3 Au 0.58894 0.58894 0.08440 1.00000
  Au4 Au 0.58894 0.08440 0.58894 1.00000
  Au5 Au 0.91560 0.41106 0.41106 1.00000
  Au6 Au 0.41106 0.91560 0.41106 1.00000
  Au7 Au 0.41106 0.41106 0.91560 1.00000
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