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K3(MgHg)4

Alexandria ALEX

Alex-ID: agm005708990 · Space group: I-43m (#217)

Basic Information

Formula
K3(MgHg)4
Alex-ID
agm005708990
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
357.50
ų
Cell a
7.7440
Å
Cell b
7.7440
Å
Cell c
7.7440
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(MgHg)4
K
3.00 · 27.3%
Mg
4.00 · 36.4%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.1402
eV/atom
Corrected total energy
-12.6714
eV
Raw total energy
-12.6714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

K5Hg3 Mg2Hg KHg

Computed at

2023-06-29 20:53:49.145198

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: agm005708990).

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 agm005708990
data_agm005708990
_cell_length_a     7.74403
_cell_length_b     7.74403
_cell_length_c     7.74403
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47121
_cell_volume       357.50311
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 1.00000 0.25605 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.25605 1.00000
  Mg3 Mg 0.25605 1.00000 1.00000 1.00000
  Mg4 Mg 0.74395 0.74395 0.74395 1.00000
  Hg1 Hg 0.00000 0.61857 1.00000 1.00000
  Hg2 Hg 0.61857 0.00000 0.00000 1.00000
  Hg3 Hg 1.00000 1.00000 0.61857 1.00000
  Hg4 Hg 0.38143 0.38143 0.38143 1.00000
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