Navigation

HEAS Data Platform · Materials Science Database

K3Mg7Hg4

Alexandria ALEX

Alex-ID: agm005705183 · Space group: C2/m (#12)

Basic Information

Formula
K3Mg7Hg4
Alex-ID
agm005705183
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.83
ų
Cell a
4.8866
Å
Cell b
9.3842
Å
Cell c
9.7267
Å
α angle
69.42
°
β angle
75.45
°
γ angle
74.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Mg7Hg4
K
3.00 · 21.4%
Mg
7.00 · 50.0%
Hg
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-0.0847
eV/atom
Corrected total energy
-17.0986
eV
Raw total energy
-17.0986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Mg2Hg K3Hg K

Computed at

2023-06-29 16:56:04.315343

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: agm005705183).

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 agm005705183
data_agm005705183
_cell_length_a     4.88663
_cell_length_b     9.38420
_cell_length_c     9.72666
_cell_angle_alpha  69.41971
_cell_angle_beta   75.45161
_cell_angle_gamma  74.90829
_cell_volume       396.82824
_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 0.30431 0.19177 0.19961 1.00000
  K2 K 0.69569 0.80823 0.80039 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.31694 0.84601 0.52011 1.00000
  Mg2 Mg 0.49578 0.20717 0.80128 1.00000
  Mg3 Mg 0.84686 0.38264 0.92364 1.00000
  Mg4 Mg 0.68306 0.15399 0.47989 1.00000
  Mg5 Mg 0.15314 0.61736 0.07636 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.50422 0.79283 0.19872 1.00000
  Hg1 Hg 0.66210 0.45904 0.21676 1.00000
  Hg2 Hg 0.33790 0.54096 0.78324 1.00000
  Hg3 Hg 0.88449 0.90087 0.33015 1.00000
  Hg4 Hg 0.11551 0.09913 0.66985 1.00000
Get direct link