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Na4Sn2Hg5

Alexandria ALEX

Alex-ID: agm005642173 · Space group: P2/m (#10)

Basic Information

Formula
Na4Sn2Hg5
Alex-ID
agm005642173
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
296.09
ų
Cell a
3.3733
Å
Cell b
8.6082
Å
Cell c
10.2586
Å
α angle
96.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Sn2Hg5
Na
4.00 · 36.4%
Sn
2.00 · 18.2%
Hg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.1534
eV/atom
Corrected total energy
-16.7734
eV
Raw total energy
-16.7734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
4.9920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_166_spg10

Decomposition

Na2SnHg3 Na4Hg7 NaSn

Computed at

2023-06-22 04:36:16.328905

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: agm005642173).

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 agm005642173
data_agm005642173
_cell_length_a     3.37330
_cell_length_b     8.60824
_cell_length_c     10.25857
_cell_angle_alpha  96.29557
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.09405
_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 0.50000 0.27234 0.65824 1.00000
  Na2 Na 0.50000 0.76637 0.86273 1.00000
  Na3 Na 0.50000 0.72766 0.34176 1.00000
  Na4 Na 0.50000 0.23363 0.13727 1.00000
  Sn1 Sn 0.00000 0.92334 0.62433 1.00000
  Sn2 Sn 0.00000 0.07666 0.37567 1.00000
  Hg1 Hg 0.00000 0.42463 0.36285 1.00000
  Hg2 Hg 0.00000 0.88214 0.11046 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.00000 0.11786 0.88954 1.00000
  Hg5 Hg 0.00000 0.57537 0.63715 1.00000
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