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K8AgHg2

Alexandria ALEX

Alex-ID: agm003530284 · Space group: C2/m (#12)

Basic Information

Formula
K8AgHg2
Alex-ID
agm003530284
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
536.57
ų
Cell a
5.9590
Å
Cell b
8.5104
Å
Cell c
11.4554
Å
α angle
106.35
°
β angle
105.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8AgHg2
K
8.00 · 72.7%
Ag
1.00 · 9.1%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.0635
eV/atom
Corrected total energy
-13.0895
eV
Raw total energy
-13.0895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_19_spg12

Decomposition

K2Ag3 K3Hg K

Computed at

2022-04-25 17:17:19.899318

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: agm003530284).

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 agm003530284
data_agm003530284
_cell_length_a     5.95902
_cell_length_b     8.51037
_cell_length_c     11.45541
_cell_angle_alpha  106.35235
_cell_angle_beta   105.07578
_cell_angle_gamma  90.00000
_cell_volume       536.57467
_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 0.40681 0.56186 0.81362 1.00000
  K2 K 0.66286 0.96599 0.32572 1.00000
  K3 K 0.78990 0.68595 0.57980 1.00000
  K4 K 0.97083 0.20396 0.94166 1.00000
  K5 K 0.21010 0.31405 0.42020 1.00000
  K6 K 0.33714 0.03401 0.67428 1.00000
  K7 K 0.59319 0.43814 0.18638 1.00000
  K8 K 0.02917 0.79604 0.05834 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.81889 0.28882 0.63778 1.00000
  Hg2 Hg 0.18111 0.71118 0.36222 1.00000
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