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KHg

Traditional Materials TRA

MP-ID: mp-11462 · Space group: P-1 (#2)

Basic Information

Formula
KHg
MP-ID
mp-11462
Elements
2
Sites
8
Density
5.3689
g/cm³
Volume
296.53
ų
Cell a
6.6316
Å
Cell b
6.7858
Å
Cell c
7.0663
Å
α Angle
106.77
°
β Angle
101.80
°
γ Angle
92.00
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.43 6.5935 43.0 (0,0,1)
13.70 6.4646 21.8 (0,1,0)
13.71 6.4587 100.0 (1,0,0)
16.04 5.5257 7.6 (0,1,-1)
16.93 5.2385 94.2 (1,0,-1)
20.05 4.4285 89.2 (1,1,-1)
21.97 4.0452 39.0 (0,1,1)
22.22 4.0013 39.5 (1,-1,1)
23.49 3.7865 8.5 (1,-1,-1)
26.38 3.3791 22.1 (0,1,-2)
27.48 3.2459 12.6 (1,0,-2)
27.53 3.2396 20.8 (1,1,-2)
27.60 3.2323 13.8 (0,2,0)
27.62 3.2293 23.6 (2,0,0)
27.91 3.1973 16.0 (2,0,-1)
28.28 3.1557 21.4 (1,1,1)
29.64 3.0139 25.1 (1,-2,0)
29.66 3.0121 35.6 (2,-1,0)
30.35 2.9455 12.7 (1,-2,1)
30.60 2.9214 31.9 (2,1,-1)
32.00 2.7971 13.5 (1,-1,2)
32.19 2.7811 62.4 (1,2,0)
32.41 2.7628 56.8 (0,2,-2)
33.17 2.7012 31.3 (1,0,2)
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Energy Properties

Formation Energy/atom
-0.26119
eV/atom
Energy/atom
-27.95423
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.9542
eV/atom
Volume/atom
37.07
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.544
Family
Binary Alloy
Matrix Element
K · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11462
Reference Citation

The crystal structure and related material properties of KHg were obtained from the Materials Project database (MP-ID: mp-11462, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_KHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63158513
_cell_length_b   6.78575914
_cell_length_c   7.06632928
_cell_angle_alpha   106.76661118
_cell_angle_beta   101.80418003
_cell_angle_gamma   92.00099306
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg
_chemical_formula_sum   'K4 Hg4'
_cell_volume   296.52964185
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  K  K0  1  0.33088311  0.20062418  0.85322938  1.0
  K  K1  1  0.66911689  0.79937582  0.14677062  1.0
  K  K2  1  0.75720201  0.34061303  0.53403046  1.0
  K  K3  1  0.24279799  0.65938697  0.46596954  1.0
  Hg  Hg4  1  0.11705630  0.70056843  0.95154389  1.0
  Hg  Hg5  1  0.88294370  0.29943157  0.04845611  1.0
  Hg  Hg6  1  0.80003354  0.89815843  0.70816092  1.0
  Hg  Hg7  1  0.19996646  0.10184157  0.29183908  1.0
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