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K(AgHg)2

Alexandria ALEX

Alex-ID: agm003394483 · Space group: P-1 (#2)

Basic Information

Formula
K(AgHg)2
Alex-ID
agm003394483
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
288.10
ų
Cell a
6.4036
Å
Cell b
6.9593
Å
Cell c
8.1566
Å
α angle
77.14
°
β angle
63.60
°
γ angle
62.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(AgHg)2
K
2.00 · 20.0%
Ag
4.00 · 40.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
-0.0244
eV/atom
Corrected total energy
-15.2972
eV
Raw total energy
-15.2972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
1.8855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1365_spg2

Decomposition

KHg2 Ag

Computed at

2022-02-10 23:29:34.519508

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: agm003394483).

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 agm003394483
data_agm003394483
_cell_length_a     6.40356
_cell_length_b     6.95931
_cell_length_c     8.15664
_cell_angle_alpha  77.14371
_cell_angle_beta   63.59581
_cell_angle_gamma  62.25785
_cell_volume       288.09559
_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 0.89100 0.72465 0.24774 1.00000
  K2 K 0.10899 0.27535 0.75226 1.00000
  Ag1 Ag 0.48954 0.71753 0.05613 1.00000
  Ag2 Ag 0.69414 0.29792 0.55509 1.00000
  Ag3 Ag 0.51045 0.28247 0.94387 1.00000
  Ag4 Ag 0.30586 0.70208 0.44491 1.00000
  Hg1 Hg 0.60151 0.29491 0.24777 1.00000
  Hg2 Hg 0.81721 0.87476 0.74416 1.00000
  Hg3 Hg 0.18278 0.12524 0.25584 1.00000
  Hg4 Hg 0.39848 0.70509 0.75224 1.00000
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