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K3Hg8Sb3

Alexandria ALEX

Alex-ID: agm005688702 · Space group: C2/m (#12)

Basic Information

Formula
K3Hg8Sb3
Alex-ID
agm005688702
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.66
ų
Cell a
5.2669
Å
Cell b
9.8260
Å
Cell c
9.6106
Å
α angle
64.02
°
β angle
74.10
°
γ angle
74.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Hg8Sb3
K
3.00 · 21.4%
Hg
8.00 · 57.1%
Sb
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-0.1599
eV/atom
Corrected total energy
-20.8000
eV
Raw total energy
-20.8000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1222
eV
DOS at Fermi level
4.1697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

KHgSb Hg

Computed at

2023-06-29 10:34:42.403614

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: agm005688702).

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 agm005688702
data_agm005688702
_cell_length_a     5.26690
_cell_length_b     9.82603
_cell_length_c     9.61058
_cell_angle_alpha  64.02306
_cell_angle_beta   74.09664
_cell_angle_gamma  74.45427
_cell_volume       423.66426
_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 0.29538 0.70721 0.70202 1.00000
  K2 K 0.70462 0.29279 0.29798 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.14262 0.13964 0.57511 1.00000
  Hg2 Hg 0.85738 0.86036 0.42489 1.00000
  Hg3 Hg 0.84332 0.44364 0.86973 1.00000
  Hg4 Hg 0.15668 0.55636 0.13027 1.00000
  Hg5 Hg 0.49579 0.67983 0.32858 1.00000
  Hg6 Hg 0.50421 0.32017 0.67142 1.00000
  Hg7 Hg 0.34562 0.01117 0.29759 1.00000
  Hg8 Hg 0.65438 0.98883 0.70241 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.64895 0.71248 0.98962 1.00000
  Sb3 Sb 0.35105 0.28752 0.01038 1.00000
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