Navigation

HEAS Data Platform · Materials Science Database

K2Hg

Alexandria ALEX

Alex-ID: agm044172434 · Space group: Immm (#71)

Basic Information

Formula
K2Hg
Alex-ID
agm044172434
Elements
2
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
843.21
ų
Cell a
10.3195
Å
Cell b
10.3223
Å
Cell c
10.3376
Å
α angle
104.70
°
β angle
112.01
°
γ angle
111.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Hg
K
12.00 · 66.7%
Hg
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-0.1417
eV/atom
Corrected total energy
-17.9432
eV
Raw total energy
-17.9432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
13.0364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8448_spg1

Decomposition

K5Hg3 K3Hg

Computed at

2025-03-16 05:18:50

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: agm044172434).

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 agm044172434
data_agm044172434
_cell_length_a     10.31948
_cell_length_b     10.32228
_cell_length_c     10.33762
_cell_angle_alpha  104.69733
_cell_angle_beta   112.00980
_cell_angle_gamma  111.81905
_cell_volume       843.20952
_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 0.90902 0.72756 0.18141 1.00000
  K2 K 0.09098 0.27244 0.81859 1.00000
  K3 K 0.45423 0.27249 0.18172 1.00000
  K4 K 0.54577 0.72751 0.81828 1.00000
  K5 K 0.19595 0.24569 0.44155 1.00000
  K6 K 0.80405 0.75431 0.55845 1.00000
  K7 K 0.80393 0.24545 0.04954 1.00000
  K8 K 0.19607 0.75455 0.95046 1.00000
  K9 K 0.70635 0.03489 0.32884 1.00000
  K10 K 0.29365 0.96511 0.67116 1.00000
  K11 K 0.29380 0.62236 0.32840 1.00000
  K12 K 0.70620 0.37764 0.67160 1.00000
  Hg1 Hg 0.50002 0.61924 0.11910 1.00000
  Hg2 Hg 0.49998 0.38076 0.88090 1.00000
  Hg3 Hg 0.36083 0.00008 0.36083 1.00000
  Hg4 Hg 0.63917 0.99992 0.63917 1.00000
  Hg5 Hg 0.00000 0.50000 0.50000 1.00000
  Hg6 Hg 0.00000 0.00000 0.00000 1.00000
Get direct link