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K3Hg2Sb3

Alexandria ALEX

Alex-ID: agm005580337 · Space group: Cmcm (#63)

Basic Information

Formula
K3Hg2Sb3
Alex-ID
agm005580337
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
536.87
ų
Cell a
5.2284
Å
Cell b
6.5776
Å
Cell c
17.0124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Hg2Sb3
K
6.00 · 37.5%
Hg
4.00 · 25.0%
Sb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.3323
eV/atom
Corrected total energy
-38.1076
eV
Raw total energy
-38.1076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
2.1721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

KHgSb KSb

Computed at

2023-06-05 21:13:59.198740

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: agm005580337).

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 agm005580337
data_agm005580337
_cell_length_a     5.22836
_cell_length_b     6.57763
_cell_length_c     17.01245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.41790
_cell_volume       536.87035
_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 0.91067 0.82135 0.38134 1.00000
  K2 K 0.08933 0.17865 0.88134 1.00000
  K3 K 0.91067 0.82135 0.11866 1.00000
  K4 K 0.08933 0.17865 0.61866 1.00000
  K5 K 0.61804 0.23608 0.25000 1.00000
  K6 K 0.38196 0.76392 0.75000 1.00000
  Hg1 Hg 0.79347 0.58694 0.90064 1.00000
  Hg2 Hg 0.20653 0.41306 0.40064 1.00000
  Hg3 Hg 0.79347 0.58694 0.59936 1.00000
  Hg4 Hg 0.20653 0.41306 0.09936 1.00000
  Sb1 Sb 0.61470 0.22940 0.47184 1.00000
  Sb2 Sb 0.38530 0.77060 0.97184 1.00000
  Sb3 Sb 0.61470 0.22940 0.02816 1.00000
  Sb4 Sb 0.38530 0.77060 0.52816 1.00000
  Sb5 Sb 0.31663 0.63326 0.25000 1.00000
  Sb6 Sb 0.68337 0.36674 0.75000 1.00000
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