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KHg3Pt

Alexandria ALEX

Alex-ID: agm003085992 · Space group: C2/m (#12)

Basic Information

Formula
KHg3Pt
Alex-ID
agm003085992
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.97
ų
Cell a
7.8789
Å
Cell b
7.4900
Å
Cell c
5.6043
Å
α angle
90.19
°
β angle
110.67
°
γ angle
104.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHg3Pt
K
2.00 · 20.0%
Hg
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-0.1191
eV/atom
Corrected total energy
-17.7371
eV
Raw total energy
-17.7371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0800
eV
DOS at Fermi level
2.9694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2765_spg12

Decomposition

KHg3Pt

Computed at

2016-03-10 04:51:18

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: agm003085992).

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 agm003085992
data_agm003085992
_cell_length_a     7.87893
_cell_length_b     7.48999
_cell_length_c     5.60427
_cell_angle_alpha  90.19437
_cell_angle_beta   110.66610
_cell_angle_gamma  104.54770
_cell_volume       297.97276
_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 0.60266 0.99914 0.53876 1.00000
  K2 K 0.11566 0.80685 0.79507 1.00000
  Hg1 Hg 0.20401 0.54594 0.33804 1.00000
  Hg2 Hg 0.51441 0.26060 0.99591 1.00000
  Hg3 Hg 0.77514 0.70522 0.12708 1.00000
  Hg4 Hg 0.94378 0.10100 0.20722 1.00000
  Hg5 Hg 0.58252 0.52424 0.53146 1.00000
  Hg6 Hg 0.13566 0.28139 0.80262 1.00000
  Pt1 Pt 0.85859 0.40232 0.42152 1.00000
  Pt2 Pt 0.85988 0.40370 0.91255 1.00000
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