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Na3(SnHg)4

Alexandria ALEX

Alex-ID: agm009691305 · Space group: P-1 (#2)

Basic Information

Formula
Na3(SnHg)4
Alex-ID
agm009691305
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
288.85
ų
Cell a
3.3247
Å
Cell b
5.4347
Å
Cell c
16.2776
Å
α angle
99.37
°
β angle
95.46
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(SnHg)4
Na
3.00 · 27.3%
Sn
4.00 · 36.4%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.1123
eV/atom
Corrected total energy
-22.6471
eV
Raw total energy
-22.6471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_15_spg47

Decomposition

Na2SnHg3 Na5(Sn5Hg)2 Sn

Computed at

2024-03-31 05:57:15

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: agm009691305).

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 agm009691305
data_agm009691305
_cell_length_a     3.32467
_cell_length_b     5.43474
_cell_length_c     16.27764
_cell_angle_alpha  99.36574
_cell_angle_beta   95.45565
_cell_angle_gamma  89.92790
_cell_volume       288.85016
_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 0.13707 0.63656 0.27759 1.00000
  Na2 Na 0.86293 0.36344 0.72241 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.54716 0.54743 0.09518 1.00000
  Sn2 Sn 0.45284 0.45257 0.90482 1.00000
  Sn3 Sn 0.31292 0.81640 0.62736 1.00000
  Sn4 Sn 0.68708 0.18360 0.37264 1.00000
  Hg1 Hg 0.59019 0.09017 0.18454 1.00000
  Hg2 Hg 0.28015 0.27697 0.54846 1.00000
  Hg3 Hg 0.71985 0.72303 0.45154 1.00000
  Hg4 Hg 0.40981 0.90983 0.81546 1.00000
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