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HEAS Data Platform · Materials Science Database

Na12Hg3Au5

Alexandria ALEX

Alex-ID: agm001256992 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Na12Hg3Au5
Alex-ID
agm001256992
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,732.16
ų
Cell a
15.2537
Å
Cell b
15.2537
Å
Cell c
15.2537
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na12Hg3Au5
Hg
12.00 · 15.0%
Au
20.00 · 25.0%
Na
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2244
eV/atom
Formation energy
-0.0457
eV/atom
Corrected total energy
-136.8448
eV
Raw total energy
-136.8448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
59.3259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Na2Au NaHg NaAu

Computed at

2021-07-04 17:46:12.416424

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: agm001256992).

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 agm001256992
data_agm001256992
_cell_length_a     15.25373
_cell_length_b     15.25373
_cell_length_c     15.25373
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2732.16015
_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
  Hg1 Hg 0.75000 0.37500 0.12500 1.00000
  Hg2 Hg 0.87500 0.75000 0.12500 1.00000
  Hg3 Hg 0.37500 0.75000 0.62500 1.00000
  Hg4 Hg 0.25000 0.12500 0.37500 1.00000
  Hg5 Hg 0.87500 0.12500 0.25000 1.00000
  Hg6 Hg 0.37500 0.62500 0.25000 1.00000
  Hg7 Hg 0.62500 0.37500 0.75000 1.00000
  Hg8 Hg 0.12500 0.87500 0.75000 1.00000
  Hg9 Hg 0.75000 0.87500 0.62500 1.00000
  Hg10 Hg 0.62500 0.25000 0.37500 1.00000
  Hg11 Hg 0.12500 0.25000 0.87500 1.00000
  Hg12 Hg 0.25000 0.62500 0.87500 1.00000
  Au1 Au 0.12500 0.37500 0.25000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
  Au4 Au 0.37500 0.25000 0.12500 1.00000
  Au5 Au 0.50000 0.00000 0.50000 1.00000
  Au6 Au 0.50000 0.50000 0.00000 1.00000
  Au7 Au 0.12500 0.75000 0.37500 1.00000
  Au8 Au 0.75000 0.12500 0.87500 1.00000
  Au9 Au 0.75000 0.62500 0.37500 1.00000
  Au10 Au 0.37500 0.12500 0.75000 1.00000
  Au11 Au 0.62500 0.87500 0.25000 1.00000
  Au12 Au 0.50000 0.50000 0.50000 1.00000
  Au13 Au 0.50000 0.00000 0.00000 1.00000
  Au14 Au 0.00000 0.00000 0.50000 1.00000
  Au15 Au 0.25000 0.37500 0.62500 1.00000
  Au16 Au 0.25000 0.87500 0.12500 1.00000
  Au17 Au 0.00000 0.50000 0.50000 1.00000
  Au18 Au 0.87500 0.25000 0.62500 1.00000
  Au19 Au 0.62500 0.75000 0.87500 1.00000
  Au20 Au 0.87500 0.62500 0.75000 1.00000
  Na1 Na 0.71978 0.12717 0.04892 1.00000
  Na2 Na 0.32915 0.54892 0.42176 1.00000
  Na3 Na 0.95108 0.37283 0.28022 1.00000
  Na4 Na 0.54892 0.21978 0.12717 1.00000
  Na5 Na 0.59261 0.71978 0.67085 1.00000
  Na6 Na 0.95108 0.57824 0.17085 1.00000
  Na7 Na 0.32915 0.78022 0.40739 1.00000
  Na8 Na 0.07824 0.90739 0.12717 1.00000
  Na9 Na 0.57824 0.95108 0.67085 1.00000
  Na10 Na 0.71978 0.59261 0.17085 1.00000
  Na11 Na 0.78022 0.45108 0.37283 1.00000
  Na12 Na 0.82915 0.92176 0.04892 1.00000
  Na13 Na 0.12717 0.71978 0.54892 1.00000
  Na14 Na 0.37283 0.42176 0.09261 1.00000
  Na15 Na 0.09261 0.92176 0.37283 1.00000
  Na16 Na 0.40739 0.12717 0.57824 1.00000
  Na17 Na 0.09261 0.17085 0.21978 1.00000
  Na18 Na 0.45108 0.67085 0.07824 1.00000
  Na19 Na 0.82915 0.90739 0.28022 1.00000
  Na20 Na 0.12717 0.40739 0.07824 1.00000
  Na21 Na 0.37283 0.95108 0.78022 1.00000
  Na22 Na 0.57824 0.62717 0.40739 1.00000
  Na23 Na 0.92176 0.82915 0.54892 1.00000
  Na24 Na 0.78022 0.32915 0.90739 1.00000
  Na25 Na 0.42176 0.37283 0.59261 1.00000
  Na26 Na 0.07824 0.17085 0.45108 1.00000
  Na27 Na 0.21978 0.67085 0.09261 1.00000
  Na28 Na 0.17085 0.09261 0.71978 1.00000
  Na29 Na 0.62717 0.04892 0.21978 1.00000
  Na30 Na 0.87283 0.59261 0.92176 1.00000
  Na31 Na 0.54892 0.32915 0.92176 1.00000
  Na32 Na 0.59261 0.87283 0.42176 1.00000
  Na33 Na 0.90739 0.82915 0.78022 1.00000
  Na34 Na 0.90739 0.07824 0.62717 1.00000
  Na35 Na 0.87283 0.28022 0.45108 1.00000
  Na36 Na 0.17085 0.07824 0.95108 1.00000
  Na37 Na 0.62717 0.57824 0.90739 1.00000
  Na38 Na 0.42176 0.04892 0.32915 1.00000
  Na39 Na 0.28022 0.40739 0.82915 1.00000
  Na40 Na 0.21978 0.54892 0.62717 1.00000
  Na41 Na 0.92176 0.09261 0.87283 1.00000
  Na42 Na 0.67085 0.21978 0.59261 1.00000
  Na43 Na 0.45108 0.78022 0.87283 1.00000
  Na44 Na 0.04892 0.42176 0.82915 1.00000
  Na45 Na 0.40739 0.28022 0.32915 1.00000
  Na46 Na 0.04892 0.62717 0.71978 1.00000
  Na47 Na 0.67085 0.45108 0.57824 1.00000
  Na48 Na 0.28022 0.87283 0.95108 1.00000
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