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Na2Ag4Hg5

Alexandria ALEX

Alex-ID: agm003364708 · Space group: Immm (#71)

Basic Information

Formula
Na2Ag4Hg5
Alex-ID
agm003364708
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
256.69
ų
Cell a
5.8214
Å
Cell b
7.2345
Å
Cell c
7.2798
Å
α angle
77.45
°
β angle
66.43
°
γ angle
66.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ag4Hg5
Na
2.00 · 18.2%
Ag
4.00 · 36.4%
Hg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-0.0003
eV/atom
Corrected total energy
-15.8512
eV
Raw total energy
-15.8512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
4.5639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_152_spg71

Decomposition

NaHg3 NaHg2 Ag

Computed at

2022-02-05 09:38:47.125214

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: agm003364708).

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 agm003364708
data_agm003364708
_cell_length_a     5.82143
_cell_length_b     7.23454
_cell_length_c     7.27984
_cell_angle_alpha  77.44943
_cell_angle_beta   66.43231
_cell_angle_gamma  66.27570
_cell_volume       256.68896
_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 0.28802 0.71053 0.71344 1.00000
  Na2 Na 0.71198 0.28947 0.28656 1.00000
  Ag1 Ag 0.24343 0.08656 0.42659 1.00000
  Ag2 Ag 0.75657 0.91344 0.57341 1.00000
  Ag3 Ag 0.75654 0.57630 0.91061 1.00000
  Ag4 Ag 0.24346 0.42370 0.08939 1.00000
  Hg1 Hg 0.24914 0.17781 0.82238 1.00000
  Hg2 Hg 0.75086 0.82219 0.17762 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
  Hg4 Hg 0.75067 0.17781 0.82238 1.00000
  Hg5 Hg 0.24933 0.82219 0.17762 1.00000
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