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KHg(CO3)2

Alexandria ALEX

Alex-ID: agm004945232 · Space group: C2/c (#15)

Basic Information

Formula
KHg(CO3)2
Alex-ID
agm004945232
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
300.66
ų
Cell a
6.8675
Å
Cell b
6.8675
Å
Cell c
6.7765
Å
α angle
102.84
°
β angle
102.84
°
γ angle
95.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHg(CO3)2
K
2.00 · 10.0%
Hg
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-1.5816
eV/atom
Corrected total energy
-130.9520
eV
Raw total energy
-122.5245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
5.8095
Total magnetisation
2.0508
μB

Additional Information

Prototype ID

ABC2D6_487_spg15

Decomposition

HgCO3 K2Hg(CO3)2 HgO5 CO2

Computed at

2022-07-21 22:07:55.620581

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: agm004945232).

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 agm004945232
data_agm004945232
_cell_length_a     6.86751
_cell_length_b     6.86751
_cell_length_c     6.77655
_cell_angle_alpha  102.83804
_cell_angle_beta   102.83804
_cell_angle_gamma  95.01902
_cell_volume       300.65588
_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 0.11489 0.88511 0.25000 1.00000
  K2 K 0.88511 0.11489 0.75000 1.00000
  Hg1 Hg 0.65021 0.34979 0.25000 1.00000
  Hg2 Hg 0.34979 0.65021 0.75000 1.00000
  C1 C 0.37407 0.16827 0.79297 1.00000
  C2 C 0.83173 0.62593 0.70703 1.00000
  C3 C 0.62593 0.83173 0.20703 1.00000
  C4 C 0.16827 0.37407 0.29297 1.00000
  O1 O 0.99272 0.29067 0.17784 1.00000
  O2 O 0.70933 0.00728 0.32216 1.00000
  O3 O 0.00728 0.70933 0.82216 1.00000
  O4 O 0.29067 0.99272 0.67784 1.00000
  O5 O 0.31510 0.26943 0.29027 1.00000
  O6 O 0.73057 0.68490 0.20973 1.00000
  O7 O 0.68490 0.73057 0.70973 1.00000
  O8 O 0.26943 0.31510 0.79027 1.00000
  O9 O 0.19113 0.55796 0.40617 1.00000
  O10 O 0.44204 0.80887 0.09383 1.00000
  O11 O 0.80887 0.44204 0.59383 1.00000
  O12 O 0.55796 0.19113 0.90617 1.00000
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