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K2Sn2Hg3Se8

Alexandria ALEX

Alex-ID: agm009183571 · Space group: Aea2 (#41)

Alexandria Database API

Basic Information

Formula
K2Sn2Hg3Se8
Alex-ID
agm009183571
Elements
4
Sites
30
Space group
Aea2 (#41)
Crystal system
orthorhombic
Volume
993.54
ų
Cell a
6.9481
Å
Cell b
6.9481
Å
Cell c
20.7482
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sn2Hg3Se8
K
4.00 · 13.3%
Sn
4.00 · 13.3%
Hg
6.00 · 20.0%
Se
16.00 · 53.3%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.5148
eV/atom
Corrected total energy
-93.8803
eV
Raw total energy
-93.8803
eV

Electronic Structure

Indirect band gap
0.9866
eV
Direct band gap
1.3323
eV
DOS at Fermi level
-0.0347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D8_12_spg41

Decomposition

K2Sn2Hg3Se8

Computed at

2025-01-04 11:19:24

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: agm009183571).

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 agm009183571
data_agm009183571
_cell_length_a     6.94814
_cell_length_b     6.94814
_cell_length_c     20.74823
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.29779
_cell_volume       993.54101
_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 0.44674 0.86285 0.38115 1.00000
  K2 K 0.86285 0.44674 0.61885 1.00000
  K3 K 0.94674 0.36285 0.11885 1.00000
  K4 K 0.36285 0.94674 0.88115 1.00000
  Sn1 Sn 0.94990 0.37501 0.36562 1.00000
  Sn2 Sn 0.37501 0.94990 0.63438 1.00000
  Sn3 Sn 0.44990 0.87501 0.13438 1.00000
  Sn4 Sn 0.87501 0.44990 0.86562 1.00000
  Hg1 Hg 0.40049 0.31288 0.25557 1.00000
  Hg2 Hg 0.31288 0.40049 0.74443 1.00000
  Hg3 Hg 0.90049 0.81288 0.24443 1.00000
  Hg4 Hg 0.81288 0.90049 0.75557 1.00000
  Hg5 Hg 0.00858 0.00858 0.50000 1.00000
  Hg6 Hg 0.50858 0.50858 0.00000 1.00000
  Se1 Se 0.40106 0.23663 0.13247 1.00000
  Se2 Se 0.23663 0.40106 0.86753 1.00000
  Se3 Se 0.90106 0.73663 0.36753 1.00000
  Se4 Se 0.73663 0.90106 0.63247 1.00000
  Se5 Se 0.31027 0.32803 0.37685 1.00000
  Se6 Se 0.32803 0.31027 0.62315 1.00000
  Se7 Se 0.81027 0.82803 0.12315 1.00000
  Se8 Se 0.82803 0.81027 0.87685 1.00000
  Se9 Se 0.77130 0.23674 0.46937 1.00000
  Se10 Se 0.23674 0.77130 0.53063 1.00000
  Se11 Se 0.27130 0.73674 0.03063 1.00000
  Se12 Se 0.73674 0.27130 0.96937 1.00000
  Se13 Se 0.79564 0.21357 0.26628 1.00000
  Se14 Se 0.21357 0.79564 0.73372 1.00000
  Se15 Se 0.71357 0.29564 0.76628 1.00000
  Se16 Se 0.29564 0.71357 0.23372 1.00000
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