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K2Sn3Hg2

Alexandria ALEX

Alex-ID: agm009071990 · Space group: C2/m (#12)

Basic Information

Formula
K2Sn3Hg2
Alex-ID
agm009071990
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.40
ų
Cell a
6.6627
Å
Cell b
6.6627
Å
Cell c
8.3966
Å
α angle
78.35
°
β angle
78.35
°
γ angle
39.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sn3Hg2
K
2.00 · 28.6%
Sn
3.00 · 42.9%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-0.1266
eV/atom
Corrected total energy
-15.8209
eV
Raw total energy
-15.8209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
3.0717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

K4Sn21Hg2 KHg2 KSnHg

Computed at

2024-03-06 09:58:39.111219

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: agm009071990).

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 agm009071990
data_agm009071990
_cell_length_a     6.66268
_cell_length_b     6.66268
_cell_length_c     8.39659
_cell_angle_alpha  78.35446
_cell_angle_beta   78.35446
_cell_angle_gamma  39.87753
_cell_volume       233.40438
_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
  K1 K 0.38381 0.38381 0.35896 1.00000
  K2 K 0.61619 0.61619 0.64104 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.24910 0.24910 0.88470 1.00000
  Sn3 Sn 0.75090 0.75090 0.11530 1.00000
  Hg1 Hg 0.10185 0.10185 0.31350 1.00000
  Hg2 Hg 0.89815 0.89815 0.68650 1.00000
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