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K3Sn7Hg2

Alexandria ALEX

Alex-ID: agm026248286 · Space group: R-3m (#166)

Basic Information

Formula
K3Sn7Hg2
Alex-ID
agm026248286
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
373.88
ų
Cell a
11.5553
Å
Cell b
11.5553
Å
Cell c
11.5553
Å
α angle
31.50
°
β angle
31.50
°
γ angle
31.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sn7Hg2
K
3.00 · 25.0%
Sn
7.00 · 58.3%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.1477
eV/atom
Corrected total energy
-33.8201
eV
Raw total energy
-33.8201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

K4Sn9 K4Sn21Hg2 KSnHg

Computed at

2025-05-16 17:37:05

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: agm026248286).

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 agm026248286
data_agm026248286
_cell_length_a     11.55534
_cell_length_b     11.55534
_cell_length_c     11.55534
_cell_angle_alpha  31.49621
_cell_angle_beta   31.49621
_cell_angle_gamma  31.49621
_cell_volume       373.88460
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.14449 0.14449 0.14449 1.00000
  K3 K 0.85551 0.85551 0.85551 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.08359 0.58157 0.58157 1.00000
  Sn3 Sn 0.58157 0.58157 0.08359 1.00000
  Sn4 Sn 0.58157 0.08359 0.58157 1.00000
  Sn5 Sn 0.91641 0.41843 0.41843 1.00000
  Sn6 Sn 0.41843 0.91641 0.41843 1.00000
  Sn7 Sn 0.41843 0.41843 0.91641 1.00000
  Hg1 Hg 0.33357 0.33357 0.33357 1.00000
  Hg2 Hg 0.66643 0.66643 0.66643 1.00000
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