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K2Ca(AgHg)2

Alexandria ALEX

Alex-ID: agm024398498 · Space group: R-3m (#166)

Basic Information

Formula
K2Ca(AgHg)2
Alex-ID
agm024398498
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
246.41
ų
Cell a
11.8174
Å
Cell b
11.8174
Å
Cell c
11.8174
Å
α angle
24.34
°
β angle
24.34
°
γ angle
24.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ca(AgHg)2
K
2.00 · 28.6%
Ca
1.00 · 14.3%
Ag
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.2212
eV/atom
Corrected total energy
-12.1790
eV
Raw total energy
-12.1789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_76_spg12

Decomposition

CaAg2 KHg

Computed at

2025-06-17 07:01:13

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: agm024398498).

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 agm024398498
data_agm024398498
_cell_length_a     11.81745
_cell_length_b     11.81745
_cell_length_c     11.81745
_cell_angle_alpha  24.33911
_cell_angle_beta   24.33911
_cell_angle_gamma  24.33911
_cell_volume       246.41201
_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 0.88679 0.88679 0.88679 1.00000
  K2 K 0.11321 0.11321 0.11321 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.37887 0.37887 0.37887 1.00000
  Ag2 Ag 0.62113 0.62113 0.62113 1.00000
  Hg1 Hg 0.28704 0.28704 0.28704 1.00000
  Hg2 Hg 0.71296 0.71296 0.71296 1.00000
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