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K5Hg2Pt

Alexandria ALEX

Alex-ID: agm005996537 · Space group: Cmcm (#63)

Basic Information

Formula
K5Hg2Pt
Alex-ID
agm005996537
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
725.97
ų
Cell a
4.7169
Å
Cell b
8.9811
Å
Cell c
17.7603
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Hg2Pt
K
10.00 · 62.5%
Hg
4.00 · 25.0%
Pt
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.0951
eV/atom
Corrected total energy
-26.1625
eV
Raw total energy
-26.1625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1222_spg63

Decomposition

K5Hg3 K3Hg KPt2

Computed at

2023-09-08 16:42:46

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: agm005996537).

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 agm005996537
data_agm005996537
_cell_length_a     4.71692
_cell_length_b     8.98108
_cell_length_c     17.76025
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.22456
_cell_volume       725.97260
_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 0.91461 0.82923 0.86867 1.00000
  K2 K 0.91461 0.82923 0.63133 1.00000
  K3 K 0.33156 0.66313 0.44705 1.00000
  K4 K 0.33156 0.66313 0.05295 1.00000
  K5 K 0.40593 0.81185 0.25000 1.00000
  K6 K 0.59407 0.18815 0.75000 1.00000
  K7 K 0.66844 0.33687 0.55295 1.00000
  K8 K 0.66844 0.33687 0.94705 1.00000
  K9 K 0.08539 0.17077 0.13133 1.00000
  K10 K 0.08539 0.17077 0.36867 1.00000
  Hg1 Hg 0.73414 0.46829 0.33888 1.00000
  Hg2 Hg 0.73414 0.46829 0.16112 1.00000
  Hg3 Hg 0.26586 0.53171 0.66112 1.00000
  Hg4 Hg 0.26586 0.53171 0.83888 1.00000
  Pt1 Pt 0.77004 0.54008 0.75000 1.00000
  Pt2 Pt 0.22996 0.45992 0.25000 1.00000
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