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K4SiHg2

Alexandria ALEX

Alex-ID: agm096606992 · Space group: P2/m (#10)

Basic Information

Formula
K4SiHg2
Alex-ID
agm096606992
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
300.60
ų
Cell a
5.0086
Å
Cell b
5.8892
Å
Cell c
10.1952
Å
α angle
90.99
°
β angle
90.65
°
γ angle
91.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4SiHg2
K
4.00 · 57.1%
Si
1.00 · 14.3%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1584
eV/atom
Formation energy
0.0073
eV/atom
Corrected total energy
-10.5023
eV
Raw total energy
-10.5023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
4.4469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6188_spg160

Decomposition

K5Hg3 KSi KHg

Computed at

2025-04-11 12:39:23

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: agm096606992).

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 agm096606992
data_agm096606992
_cell_length_a     5.00857
_cell_length_b     5.88918
_cell_length_c     10.19523
_cell_angle_alpha  90.98925
_cell_angle_beta   90.64802
_cell_angle_gamma  91.09618
_cell_volume       300.60189
_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 0.27660 0.49528 0.83924 1.00000
  K2 K 0.28302 0.00656 0.33029 1.00000
  K3 K 0.71698 0.99344 0.66971 1.00000
  K4 K 0.72340 0.50472 0.16076 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
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