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Na8Hg5Au

Alexandria ALEX

Alex-ID: agm006118412 · Space group: I-4 (#82)

Basic Information

Formula
Na8Hg5Au
Alex-ID
agm006118412
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
385.99
ų
Cell a
7.9476
Å
Cell b
7.9476
Å
Cell c
7.9476
Å
α angle
110.61
°
β angle
110.61
°
γ angle
107.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8Hg5Au
Na
8.00 · 57.1%
Hg
5.00 · 35.7%
Au
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.1769
eV/atom
Corrected total energy
-18.1104
eV
Raw total energy
-18.1104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Na3Hg2 Na2Au NaHg

Computed at

2023-08-11 05:08:44.732207

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: agm006118412).

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 agm006118412
data_agm006118412
_cell_length_a     7.94759
_cell_length_b     7.94759
_cell_length_c     7.94759
_cell_angle_alpha  110.61184
_cell_angle_beta   110.61184
_cell_angle_gamma  107.21330
_cell_volume       385.99477
_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 0.00942 0.76071 0.11299 1.00000
  Na2 Na 0.23929 0.35228 0.24871 1.00000
  Na3 Na 0.58723 0.82609 0.40817 1.00000
  Na4 Na 0.17391 0.58208 0.76114 1.00000
  Na5 Na 0.82094 0.41277 0.23886 1.00000
  Na6 Na 0.10356 0.99058 0.75129 1.00000
  Na7 Na 0.64772 0.89644 0.88701 1.00000
  Na8 Na 0.41792 0.17906 0.59183 1.00000
  Hg1 Hg 0.88568 0.27901 0.82270 1.00000
  Hg2 Hg 0.72099 0.54369 0.60667 1.00000
  Hg3 Hg 0.45631 0.06297 0.17730 1.00000
  Hg4 Hg 0.50000 0.50000 0.00000 1.00000
  Hg5 Hg 0.93703 0.11432 0.39333 1.00000
  Au1 Au 0.25000 0.75000 0.50000 1.00000
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