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K7Hg2

Alexandria ALEX

Alex-ID: agm044233638 · Space group: Immm (#71)

Basic Information

Formula
K7Hg2
Alex-ID
agm044233638
Elements
2
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
980.70
ų
Cell a
10.8573
Å
Cell b
10.8573
Å
Cell c
11.9989
Å
α angle
56.59
°
β angle
123.41
°
γ angle
111.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7Hg2
K
14.00 · 77.8%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.0946
eV/atom
Corrected total energy
-18.5768
eV
Raw total energy
-18.5768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
9.9670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_219_spg71

Decomposition

K3Hg K

Computed at

2025-01-21 02:30:35

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: agm044233638).

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 agm044233638
data_agm044233638
_cell_length_a     10.85729
_cell_length_b     10.85729
_cell_length_c     11.99886
_cell_angle_alpha  56.59339
_cell_angle_beta   123.40661
_cell_angle_gamma  111.90315
_cell_volume       980.69797
_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 0.29008 0.29036 0.31119 1.00000
  K2 K 0.70992 0.70964 0.68881 1.00000
  K3 K 0.70964 0.70992 0.31119 1.00000
  K4 K 0.29036 0.29008 0.68881 1.00000
  K5 K 0.24175 0.75825 0.52035 1.00000
  K6 K 0.75825 0.24175 0.47965 1.00000
  K7 K 0.24133 0.75867 0.96189 1.00000
  K8 K 0.75867 0.24133 0.03811 1.00000
  K9 K 0.62851 0.98582 0.82165 1.00000
  K10 K 0.37149 0.01418 0.17835 1.00000
  K11 K 0.01418 0.37149 0.82165 1.00000
  K12 K 0.98582 0.62851 0.17835 1.00000
  K13 K 0.50000 0.50000 0.00000 1.00000
  K14 K 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.61372 0.38628 0.61405 1.00000
  Hg2 Hg 0.38628 0.61372 0.38595 1.00000
  Hg3 Hg 0.00027 0.99973 0.13530 1.00000
  Hg4 Hg 0.99973 0.00027 0.86470 1.00000
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