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Na2Hg5

Alexandria ALEX

Alex-ID: agm005531455 · Space group: C2/m (#12)

Basic Information

Formula
Na2Hg5
Alex-ID
agm005531455
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.91
ų
Cell a
4.7348
Å
Cell b
5.5589
Å
Cell c
7.5965
Å
α angle
97.69
°
β angle
90.00
°
γ angle
115.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Hg5
Na
2.00 · 28.6%
Hg
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.1642
eV/atom
Corrected total energy
-5.5924
eV
Raw total energy
-5.5924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0544
eV
DOS at Fermi level
1.7313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_23_spg12

Decomposition

NaHg3 NaHg2

Computed at

2023-05-29 16:41:10.179207

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: agm005531455).

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 agm005531455
data_agm005531455
_cell_length_a     4.73483
_cell_length_b     5.55885
_cell_length_c     7.59655
_cell_angle_alpha  97.69256
_cell_angle_beta   90.00000
_cell_angle_gamma  115.20651
_cell_volume       178.91310
_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 0.07859 0.15719 0.22890 1.00000
  Na2 Na 0.92141 0.84281 0.77110 1.00000
  Hg1 Hg 0.36005 0.72011 0.06895 1.00000
  Hg2 Hg 0.63995 0.27989 0.93105 1.00000
  Hg3 Hg 0.21241 0.42482 0.65100 1.00000
  Hg4 Hg 0.50000 0.00000 0.50000 1.00000
  Hg5 Hg 0.78759 0.57518 0.34900 1.00000
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