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K3Mg2Hg9

Alexandria ALEX

Alex-ID: agm005620751 · Space group: Immm (#71)

Basic Information

Formula
K3Mg2Hg9
Alex-ID
agm005620751
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
410.35
ų
Cell a
4.8594
Å
Cell b
9.6159
Å
Cell c
9.6159
Å
α angle
74.36
°
β angle
75.36
°
γ angle
75.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Mg2Hg9
K
3.00 · 21.4%
Mg
2.00 · 14.3%
Hg
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.1696
eV/atom
Corrected total energy
-12.1191
eV
Raw total energy
-12.1191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

K2Hg7 KHg2 MgHg

Computed at

2023-06-14 07:34:37.155861

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: agm005620751).

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 agm005620751
data_agm005620751
_cell_length_a     4.85938
_cell_length_b     9.61592
_cell_length_c     9.61592
_cell_angle_alpha  74.35572
_cell_angle_beta   75.36424
_cell_angle_gamma  75.36423
_cell_volume       410.34738
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.70484 0.29516 0.29516 1.00000
  K3 K 0.29516 0.70484 0.70484 1.00000
  Mg1 Mg 0.50000 0.31114 0.68886 1.00000
  Mg2 Mg 0.50000 0.68886 0.31114 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.65541 0.98069 0.70850 1.00000
  Hg3 Hg 0.34459 0.01931 0.29150 1.00000
  Hg4 Hg 0.65541 0.70850 0.98069 1.00000
  Hg5 Hg 0.34459 0.29150 0.01931 1.00000
  Hg6 Hg 0.86780 0.84413 0.42027 1.00000
  Hg7 Hg 0.13220 0.15587 0.57973 1.00000
  Hg8 Hg 0.86780 0.42027 0.84413 1.00000
  Hg9 Hg 0.13220 0.57973 0.15587 1.00000
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