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K7Hg3

Alexandria ALEX

Alex-ID: agm045630036 · Space group: C2/c (#15)

Basic Information

Formula
K7Hg3
Alex-ID
agm045630036
Elements
2
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
970.26
ų
Cell a
9.2684
Å
Cell b
10.8676
Å
Cell c
12.3159
Å
α angle
62.51
°
β angle
67.77
°
γ angle
64.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7Hg3
K
14.00 · 70.0%
Hg
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.1256
eV/atom
Corrected total energy
-20.1092
eV
Raw total energy
-20.1092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.7114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_380_spg1

Decomposition

K5Hg3 K3Hg

Computed at

2025-03-29 08:34:28

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: agm045630036).

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 agm045630036
data_agm045630036
_cell_length_a     9.26841
_cell_length_b     10.86762
_cell_length_c     12.31591
_cell_angle_alpha  62.51033
_cell_angle_beta   67.76886
_cell_angle_gamma  64.86586
_cell_volume       970.26400
_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 0.69076 0.53598 0.85944 1.00000
  K2 K 0.91399 0.03588 0.35946 1.00000
  K3 K 0.28733 0.90997 0.90411 1.00000
  K4 K 0.41263 0.22375 0.49279 1.00000
  K5 K 0.58902 0.24981 0.75032 1.00000
  K6 K 0.89825 0.40979 0.40427 1.00000
  K7 K 0.12881 0.27652 0.00699 1.00000
  K8 K 0.87119 0.72348 0.99301 1.00000
  K9 K 0.10175 0.59021 0.59573 1.00000
  K10 K 0.41098 0.75019 0.24968 1.00000
  K11 K 0.58737 0.77625 0.50721 1.00000
  K12 K 0.71267 0.09003 0.09589 1.00000
  K13 K 0.08601 0.96412 0.64054 1.00000
  K14 K 0.30924 0.46402 0.14056 1.00000
  Hg1 Hg 0.99565 0.24976 0.75042 1.00000
  Hg2 Hg 0.00435 0.75024 0.24958 1.00000
  Hg3 Hg 0.70209 0.90929 0.69095 1.00000
  Hg4 Hg 0.69769 0.40896 0.19118 1.00000
  Hg5 Hg 0.30231 0.59104 0.80882 1.00000
  Hg6 Hg 0.29791 0.09071 0.30905 1.00000
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