KHg3
Traditional Materials TRAMP-ID: mp-1185099 · Space group: P6_3/mmc (#194)
Basic Information
Formula
KHg3
MP-ID
mp-1185099
Elements
2
Sites
8
Density
8.8999
g/cm³
Volume
239.15
ų
Cell a
7.1138
Å
Cell b
7.1138
Å
Cell c
5.4567
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.38 | 6.1608 | 22.8 | (1,0,-1,0) |
| 21.76 | 4.0848 | 10.5 | (1,0,-1,1) |
| 25.04 | 3.5569 | 7.4 | (2,-1,-1,0) |
| 28.99 | 3.0804 | 23.8 | (2,0,-2,0) |
| 32.83 | 2.7283 | 24.5 | (0,0,0,2) |
| 33.40 | 2.6825 | 100.0 | (2,0,-2,1) |
| 36.00 | 2.4947 | 5.3 | (1,0,-1,2) |
| 41.72 | 2.1648 | 4.2 | (2,-1,-1,2) |
| 42.20 | 2.1417 | 4.8 | (1,2,-3,1) |
| 42.20 | 2.1417 | 9.6 | (3,-1,-2,1) |
| 44.10 | 2.0536 | 2.4 | (3,0,-3,0) |
| 44.35 | 2.0424 | 15.2 | (2,0,-2,2) |
| 47.29 | 1.9220 | 5.0 | (3,0,-3,1) |
| 51.38 | 1.7785 | 17.9 | (4,-2,-2,0) |
| 52.45 | 1.7445 | 1.2 | (1,0,-1,3) |
| 53.64 | 1.7087 | 1.1 | (4,-1,-3,0) |
| 56.05 | 1.6408 | 2.5 | (3,0,-3,2) |
| 58.97 | 1.5662 | 6.6 | (0,2,-2,3) |
| 58.97 | 1.5662 | 13.2 | (2,0,-2,3) |
| 60.07 | 1.5402 | 2.8 | (4,0,-4,0) |
| 62.32 | 1.4899 | 20.1 | (4,-2,-2,2) |
| 62.68 | 1.4823 | 13.8 | (4,0,-4,1) |
| 64.33 | 1.4481 | 1.3 | (4,-1,-3,2) |
| 65.07 | 1.4334 | 4.2 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
-0.24227
eV/atom
Energy/atom
-38.77269
eV/atom
Energy above Hull
0.0101
eV/atom
Uncorrected Energy
-38.7727
eV/atom
Volume/atom
29.89
ų
c/a Ratio
0.7671
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
Hg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.635
Family
Binary Alloy
Matrix Element
Hg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185099
Reference Citation
The crystal structure and related material properties of KHg3 were obtained from the Materials Project database (MP-ID: mp-1185099, 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
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_KHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11381718
_cell_length_b 7.11381750
_cell_length_c 5.45666280
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999849
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHg3
_chemical_formula_sum 'K2 Hg6'
_cell_volume 239.14602958
_cell_formula_units_Z 2
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 0.66666700 0.33333300 0.24999900 1.0
K K1 1 0.33333400 0.66666700 0.75000000 1.0
Hg Hg2 1 0.30688443 0.15344222 0.75000000 1.0
Hg Hg3 1 0.84655878 0.69311657 0.75000000 1.0
Hg Hg4 1 0.15344222 0.84655878 0.24999900 1.0
Hg Hg5 1 0.69311657 0.84655878 0.24999900 1.0
Hg Hg6 1 0.15344222 0.30688343 0.24999900 1.0
Hg Hg7 1 0.84655978 0.15344222 0.75000000 1.0
