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KMgHgCl6

Alexandria ALEX

Alex-ID: agm005100274 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
KMgHgCl6
Alex-ID
agm005100274
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
269.86
ų
Cell a
6.7179
Å
Cell b
6.7180
Å
Cell c
6.9295
Å
α angle
90.12
°
β angle
89.88
°
γ angle
59.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgHgCl6
K
1.00 · 11.1%
Mg
1.00 · 11.1%
Hg
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-1.5611
eV/atom
Corrected total energy
-24.6306
eV
Raw total energy
-24.6306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
7.2299
Total magnetisation
1.1069
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

KCl3 K2Mg3Cl8 HgCl2 MgCl2

Computed at

2022-12-16 20:11:47.957239

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: agm005100274).

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 agm005100274
data_agm005100274
_cell_length_a     6.71791
_cell_length_b     6.71797
_cell_length_c     6.92946
_cell_angle_alpha  90.12053
_cell_angle_beta   89.88030
_cell_angle_gamma  59.64662
_cell_volume       269.86153
_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 0.00015 0.00018 0.99999 1.00000
  Mg1 Mg 0.66543 0.66547 0.49999 1.00000
  Hg1 Hg 0.33314 0.33318 0.49999 1.00000
  Cl1 Cl 0.98473 0.38609 0.28252 1.00000
  Cl2 Cl 0.38607 0.98476 0.71746 1.00000
  Cl3 Cl 0.63127 0.38372 0.71520 1.00000
  Cl4 Cl 0.98580 0.62952 0.71422 1.00000
  Cl5 Cl 0.38369 0.63130 0.28477 1.00000
  Cl6 Cl 0.62949 0.98583 0.28576 1.00000
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