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Na3(AgHg2)2

Alexandria ALEX

Alex-ID: agm005646341 · Space group: C2/m (#12)

Basic Information

Formula
Na3(AgHg2)2
Alex-ID
agm005646341
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.48
ų
Cell a
4.9941
Å
Cell b
5.3813
Å
Cell c
9.1339
Å
α angle
94.78
°
β angle
90.00
°
γ angle
117.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(AgHg2)2
Na
3.00 · 33.3%
Ag
2.00 · 22.2%
Hg
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.1183
eV/atom
Corrected total energy
-12.1681
eV
Raw total energy
-12.1681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_35_spg12

Decomposition

Na4Hg7 Ag NaHg

Computed at

2023-06-27 10:50:09.733318

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: agm005646341).

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 agm005646341
data_agm005646341
_cell_length_a     4.99407
_cell_length_b     5.38126
_cell_length_c     9.13390
_cell_angle_alpha  94.77850
_cell_angle_beta   90.00000
_cell_angle_gamma  117.64712
_cell_volume       216.47739
_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 0.62553 0.25105 0.73645 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.37447 0.74895 0.26355 1.00000
  Ag1 Ag 0.72668 0.45336 0.41169 1.00000
  Ag2 Ag 0.27332 0.54664 0.58831 1.00000
  Hg1 Hg 0.68366 0.36732 0.09338 1.00000
  Hg2 Hg 0.31634 0.63268 0.90662 1.00000
  Hg3 Hg 0.94627 0.89254 0.65601 1.00000
  Hg4 Hg 0.05373 0.10746 0.34399 1.00000
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