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K5Hg3

Alexandria ALEX

Alex-ID: agm101050496 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
K5Hg3
Alex-ID
agm101050496
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
732.99
ų
Cell a
6.3192
Å
Cell b
7.2650
Å
Cell c
17.4695
Å
α angle
84.03
°
β angle
93.52
°
γ angle
67.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Hg3
K
10.00 · 62.5%
Hg
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.1381
eV/atom
Corrected total energy
-15.3978
eV
Raw total energy
-15.3978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
8.8899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1806_spg15

Decomposition

K5Hg3

Computed at

2025-04-06 18:09:55

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: agm101050496).

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 agm101050496
data_agm101050496
_cell_length_a     6.31918
_cell_length_b     7.26497
_cell_length_c     17.46953
_cell_angle_alpha  84.02662
_cell_angle_beta   93.51674
_cell_angle_gamma  67.59763
_cell_volume       732.98708
_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 0.46080 0.59755 0.98929 1.00000
  K2 K 0.42330 0.49908 0.46226 1.00000
  K3 K 0.09600 0.20979 0.98650 1.00000
  K4 K 0.72314 0.89205 0.51551 1.00000
  K5 K 0.24651 0.82027 0.67224 1.00000
  K6 K 0.75339 0.89456 0.84069 1.00000
  K7 K 0.88956 0.38206 0.72536 1.00000
  K8 K 0.60217 0.07505 0.17566 1.00000
  K9 K 0.07379 0.13612 0.34805 1.00000
  K10 K 0.29270 0.65149 0.22270 1.00000
  Hg1 Hg 0.80892 0.66594 0.33725 1.00000
  Hg2 Hg 0.38073 0.41027 0.82010 1.00000
  Hg3 Hg 0.43814 0.24699 0.65723 1.00000
  Hg4 Hg 0.85837 0.47449 0.16933 1.00000
  Hg5 Hg 0.91042 0.76571 0.04289 1.00000
  Hg6 Hg 0.04205 0.27859 0.53493 1.00000
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