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Na2SnHg6

Alexandria ALEX

Alex-ID: agm005606779 · Space group: Pnnm (#58)

Basic Information

Formula
Na2SnHg6
Alex-ID
agm005606779
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
460.72
ų
Cell a
5.3075
Å
Cell b
9.1571
Å
Cell c
9.4795
Å
α angle
90.00
°
β angle
89.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SnHg6
Na
4.00 · 22.2%
Sn
2.00 · 11.1%
Hg
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.1145
eV/atom
Corrected total energy
-19.6740
eV
Raw total energy
-19.6740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
5.4824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

NaHg3 Sn

Computed at

2023-07-08 19:23:06.945738

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: agm005606779).

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 agm005606779
data_agm005606779
_cell_length_a     5.30748
_cell_length_b     9.15713
_cell_length_c     9.47953
_cell_angle_alpha  89.99999
_cell_angle_beta   89.95365
_cell_angle_gamma  89.99999
_cell_volume       460.71705
_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 0.00009 0.33494 0.75313 1.00000
  Na2 Na 0.49991 0.83494 0.74687 1.00000
  Na3 Na 0.50009 0.16506 0.25313 1.00000
  Na4 Na 0.99991 0.66506 0.24687 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00030 0.99908 0.16648 1.00000
  Hg2 Hg 0.00032 0.66404 0.58472 1.00000
  Hg3 Hg 0.00013 0.66959 0.91347 1.00000
  Hg4 Hg 0.49987 0.16959 0.58653 1.00000
  Hg5 Hg 0.49968 0.16404 0.91528 1.00000
  Hg6 Hg 0.49970 0.49908 0.33352 1.00000
  Hg7 Hg 0.99970 0.00092 0.83352 1.00000
  Hg8 Hg 0.99968 0.33596 0.41528 1.00000
  Hg9 Hg 0.99987 0.33041 0.08653 1.00000
  Hg10 Hg 0.50013 0.83041 0.41347 1.00000
  Hg11 Hg 0.50032 0.83596 0.08472 1.00000
  Hg12 Hg 0.50030 0.50092 0.66648 1.00000
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