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KSn3Hg

Alexandria ALEX

Alex-ID: agm005807301 · Space group: Imm2 (#44)

Basic Information

Formula
KSn3Hg
Alex-ID
agm005807301
Elements
3
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
157.77
ų
Cell a
4.8194
Å
Cell b
5.4153
Å
Cell c
7.0453
Å
α angle
67.45
°
β angle
70.05
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSn3Hg
K
1.00 · 20.0%
Sn
3.00 · 60.0%
Hg
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.1344
eV/atom
Corrected total energy
-14.1437
eV
Raw total energy
-14.1437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

K4Sn21Hg2 KHg2 KSnHg

Computed at

2023-07-07 18:25:04.122157

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: agm005807301).

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 agm005807301
data_agm005807301
_cell_length_a     4.81943
_cell_length_b     5.41530
_cell_length_c     7.04530
_cell_angle_alpha  67.44609
_cell_angle_beta   70.05255
_cell_angle_gamma  90.04987
_cell_volume       157.77421
_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 0.40294 0.20600 0.90012 1.00000
  Sn1 Sn 0.66133 0.96592 0.38102 1.00000
  Sn2 Sn 0.13785 0.44032 0.43133 1.00000
  Sn3 Sn 0.78573 0.58881 0.13484 1.00000
  Hg1 Hg 0.01991 0.82412 0.66381 1.00000
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