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KHgSb

Alexandria ALEX

Alex-ID: agm003086366 · Space group: Fdd2 (#43)

Basic Information

Formula
KHgSb
Alex-ID
agm003086366
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
411.40
ų
Cell a
9.5777
Å
Cell b
8.8524
Å
Cell c
7.4906
Å
α angle
71.20
°
β angle
61.04
°
γ angle
47.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHgSb
Sb
4.00 · 33.3%
K
4.00 · 33.3%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1259
eV/atom
Formation energy
-0.2227
eV/atom
Corrected total energy
-25.0145
eV
Raw total energy
-25.0145
eV

Electronic Structure

Indirect band gap
0.3825
eV
Direct band gap
0.5276
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_91_spg70

Decomposition

KHgSb

Computed at

2015-07-09 21:20:16

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: agm003086366).

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 agm003086366
data_agm003086366
_cell_length_a     9.57765
_cell_length_b     8.85240
_cell_length_c     7.49061
_cell_angle_alpha  71.19818
_cell_angle_beta   61.03976
_cell_angle_gamma  47.76206
_cell_volume       411.39681
_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
  Sb1 Sb 0.64361 0.51623 0.82174 1.00000
  Sb2 Sb 0.42826 0.23158 0.60639 1.00000
  Sb3 Sb 0.01842 0.82174 0.51623 1.00000
  Sb4 Sb 0.73377 0.60639 0.23158 1.00000
  K1 K 0.18540 0.57885 0.99160 1.00000
  K2 K 0.25840 0.00585 0.06460 1.00000
  K3 K 0.24415 0.99160 0.57885 1.00000
  K4 K 0.67115 0.06460 0.00585 1.00000
  Hg1 Hg 0.45806 0.49824 0.26202 1.00000
  Hg2 Hg 0.98798 0.46832 0.79194 1.00000
  Hg3 Hg 0.78168 0.26202 0.49824 1.00000
  Hg4 Hg 0.75176 0.79194 0.46832 1.00000
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