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K8Hg6As

Alexandria ALEX

Alex-ID: agm072970367 · Space group: R-3 (#148)

Basic Information

Formula
K8Hg6As
Alex-ID
agm072970367
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
619.08
ų
Cell a
8.5281
Å
Cell b
8.5281
Å
Cell c
8.5281
Å
α angle
87.96
°
β angle
87.96
°
γ angle
87.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Hg6As
K
8.00 · 53.3%
Hg
6.00 · 40.0%
As
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.1991
eV/atom
Corrected total energy
-18.6191
eV
Raw total energy
-18.6191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_124_spg148

Decomposition

K5Hg3 KHg K4HgAs2

Computed at

2024-10-06 14:24:24.292972

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: agm072970367).

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 agm072970367
data_agm072970367
_cell_length_a     8.52806
_cell_length_b     8.52806
_cell_length_c     8.52806
_cell_angle_alpha  87.96122
_cell_angle_beta   87.96122
_cell_angle_gamma  87.96122
_cell_volume       619.07703
_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 0.21668 0.21668 0.21668 1.00000
  K2 K 0.78332 0.78332 0.78332 1.00000
  K3 K 0.78204 0.09057 0.33173 1.00000
  K4 K 0.33173 0.78204 0.09057 1.00000
  K5 K 0.09057 0.33173 0.78204 1.00000
  K6 K 0.21796 0.90943 0.66827 1.00000
  K7 K 0.66827 0.21796 0.90943 1.00000
  K8 K 0.90943 0.66827 0.21796 1.00000
  Hg1 Hg 0.23926 0.55580 0.44797 1.00000
  Hg2 Hg 0.44797 0.23926 0.55580 1.00000
  Hg3 Hg 0.55580 0.44797 0.23926 1.00000
  Hg4 Hg 0.76074 0.44420 0.55203 1.00000
  Hg5 Hg 0.55203 0.76074 0.44420 1.00000
  Hg6 Hg 0.44420 0.55203 0.76074 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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