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Na12Hg2Au5

Alexandria ALEX

Alex-ID: agm003370803 · Space group: C2/m (#12)

Basic Information

Formula
Na12Hg2Au5
Alex-ID
agm003370803
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
499.34
ų
Cell a
10.2206
Å
Cell b
7.9951
Å
Cell c
8.1086
Å
α angle
81.18
°
β angle
90.00
°
γ angle
129.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na12Hg2Au5
Na
12.00 · 63.2%
Hg
2.00 · 10.5%
Au
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.2317
eV/atom
Corrected total energy
-37.3397
eV
Raw total energy
-37.3397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_36_spg12

Decomposition

Na2Au NaHg

Computed at

2022-02-07 06:31:00.054657

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: agm003370803).

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 agm003370803
data_agm003370803
_cell_length_a     10.22056
_cell_length_b     7.99509
_cell_length_c     8.10856
_cell_angle_alpha  81.18175
_cell_angle_beta   90.00000
_cell_angle_gamma  129.73049
_cell_volume       499.34171
_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 0.90602 0.81204 0.17246 1.00000
  Na2 Na 0.98330 0.64207 0.80903 1.00000
  Na3 Na 0.65877 0.64207 0.80903 1.00000
  Na4 Na 0.15454 0.77831 0.39861 1.00000
  Na5 Na 0.62377 0.77831 0.39861 1.00000
  Na6 Na 0.38258 0.76515 0.76860 1.00000
  Na7 Na 0.61742 0.23485 0.23140 1.00000
  Na8 Na 0.84546 0.22169 0.60139 1.00000
  Na9 Na 0.37623 0.22169 0.60139 1.00000
  Na10 Na 0.01670 0.35793 0.19097 1.00000
  Na11 Na 0.34123 0.35793 0.19097 1.00000
  Na12 Na 0.09398 0.18796 0.82754 1.00000
  Hg1 Hg 0.72541 0.00000 0.00000 1.00000
  Hg2 Hg 0.27459 1.00000 1.00000 1.00000
  Au1 Au 0.23444 0.46887 0.48703 1.00000
  Au2 Au 0.38276 0.76552 0.16530 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.61724 0.23448 0.83470 1.00000
  Au5 Au 0.76556 0.53113 0.51297 1.00000
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