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KHgSb4

Alexandria ALEX

Alex-ID: agm005753445 · Space group: Immm (#71)

Basic Information

Formula
KHgSb4
Alex-ID
agm005753445
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
194.13
ų
Cell a
4.9887
Å
Cell b
7.1466
Å
Cell c
7.1530
Å
α angle
71.54
°
β angle
69.62
°
γ angle
110.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHgSb4
K
1.00 · 16.7%
Hg
1.00 · 16.7%
Sb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.1064
eV/atom
Corrected total energy
-18.5913
eV
Raw total energy
-18.5913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2911_spg71

Decomposition

KHgSb Sb

Computed at

2023-08-05 01:28:31.463042

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: agm005753445).

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 agm005753445
data_agm005753445
_cell_length_a     4.98870
_cell_length_b     7.14665
_cell_length_c     7.15303
_cell_angle_alpha  71.53703
_cell_angle_beta   69.61591
_cell_angle_gamma  110.43459
_cell_volume       194.13004
_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 0.49817 0.00270 0.00125 1.00000
  Hg1 Hg 0.99815 0.50275 0.50129 1.00000
  Sb1 Sb 0.28359 0.10893 0.53615 1.00000
  Sb2 Sb 0.71268 0.89649 0.46646 1.00000
  Sb3 Sb 0.71290 0.53781 0.10725 1.00000
  Sb4 Sb 0.28334 0.46759 0.89539 1.00000
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