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Na6SnHg2

Alexandria ALEX

Alex-ID: agm005606791 · Space group: R-3m (#166)

Basic Information

Formula
Na6SnHg2
Alex-ID
agm005606791
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
265.10
ų
Cell a
5.4069
Å
Cell b
5.4069
Å
Cell c
10.9261
Å
α angle
75.67
°
β angle
75.67
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6SnHg2
Na
6.00 · 66.7%
Sn
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.1546
eV/atom
Corrected total energy
-14.0303
eV
Raw total energy
-14.0303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1239
eV
DOS at Fermi level
3.4880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2539_spg12

Decomposition

Na3Hg2 Na15Sn4 NaHg

Computed at

2023-07-08 19:28:28.252775

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: agm005606791).

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 agm005606791
data_agm005606791
_cell_length_a     5.40690
_cell_length_b     5.40690
_cell_length_c     10.92610
_cell_angle_alpha  75.67448
_cell_angle_beta   75.67448
_cell_angle_gamma  60.00002
_cell_volume       265.09510
_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 0.58859 0.58859 0.23423 1.00000
  Na2 Na 0.80799 0.80799 0.57604 1.00000
  Na3 Na 0.69700 0.69700 0.90900 1.00000
  Na4 Na 0.19201 0.19201 0.42396 1.00000
  Na5 Na 0.41141 0.41141 0.76577 1.00000
  Na6 Na 0.30300 0.30300 0.09100 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.90648 0.90648 0.28055 1.00000
  Hg2 Hg 0.09352 0.09352 0.71945 1.00000
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