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K2Zn3Sn4Hg

Alexandria ALEX

Alex-ID: agm004526862 · Space group: P-4m2 (#115)

Basic Information

Formula
K2Zn3Sn4Hg
Alex-ID
agm004526862
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
269.62
ų
Cell a
4.7730
Å
Cell b
4.7730
Å
Cell c
11.8350
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Zn3Sn4Hg
K
2.00 · 20.0%
Zn
3.00 · 30.0%
Sn
4.00 · 40.0%
Hg
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.1067
eV/atom
Corrected total energy
-23.4784
eV
Raw total energy
-23.4784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

K4Sn9 KZn13 K4Zn2Sn21 KSnHg

Computed at

2022-06-21 07:24:48.587347

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: agm004526862).

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 agm004526862
data_agm004526862
_cell_length_a     4.77304
_cell_length_b     4.77304
_cell_length_c     11.83499
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.62337
_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 0.50000 0.00000 0.25170 1.00000
  K2 K 0.00000 0.50000 0.74830 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.86546 1.00000
  Zn3 Zn 0.00000 0.50000 0.13454 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.50000 0.00000 0.63802 1.00000
  Sn4 Sn 0.00000 0.50000 0.36198 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
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