K2Hg7
Traditional Materials TRAMP-ID: mp-31473 · Space group: P-3m1 (#164)
Basic Information
Formula
K2Hg7
MP-ID
mp-31473
Elements
2
Sites
9
Density
9.2388
g/cm³
Volume
266.43
ų
Cell a
6.9597
Å
Cell b
6.9597
Å
Cell c
6.3514
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 13.94 | 6.3514 | 22.6 | (0,0,0,1) |
| 14.70 | 6.0273 | 17.2 | (1,0,-1,0) |
| 14.70 | 6.0273 | 8.6 | (1,-1,0,0) |
| 20.31 | 4.3720 | 35.8 | (1,0,-1,-1) |
| 20.31 | 4.3720 | 4.5 | (1,0,-1,1) |
| 20.31 | 4.3720 | 16.8 | (1,-1,0,1) |
| 28.10 | 3.1757 | 7.8 | (0,0,0,2) |
| 29.26 | 3.0518 | 12.6 | (1,1,-2,1) |
| 29.26 | 3.0518 | 12.6 | (2,-1,-1,-1) |
| 29.26 | 3.0518 | 6.3 | (1,-2,1,1) |
| 29.26 | 3.0518 | 6.3 | (2,-1,-1,1) |
| 29.64 | 3.0136 | 12.0 | (2,0,-2,0) |
| 29.64 | 3.0136 | 6.0 | (2,-2,0,0) |
| 31.85 | 2.8096 | 13.9 | (1,0,-1,-2) |
| 31.85 | 2.8096 | 21.0 | (1,0,-1,2) |
| 31.85 | 2.8096 | 1.7 | (1,-1,0,2) |
| 32.90 | 2.7227 | 100.0 | (2,0,-2,-1) |
| 32.90 | 2.7227 | 16.7 | (2,0,-2,1) |
| 32.90 | 2.7227 | 50.0 | (2,-2,0,1) |
| 38.37 | 2.3457 | 8.6 | (2,-1,-1,-2) |
| 38.37 | 2.3457 | 4.3 | (2,-1,-1,2) |
| 39.56 | 2.2781 | 11.7 | (2,1,-3,0) |
| 39.56 | 2.2781 | 5.8 | (1,-3,2,0) |
| 39.56 | 2.2781 | 5.8 | (3,-1,-2,0) |
Energy Properties
Formation Energy/atom
-0.23770
eV/atom
Energy/atom
-39.97227
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.9723
eV/atom
Volume/atom
29.60
ų
c/a Ratio
0.9126
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 · 0.778
Element Family
N/A
Solute Fraction
0.222
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.642
Family
Binary Alloy
Matrix Element
Hg · 0.778
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31473
Reference Citation
The crystal structure and related material properties of K2Hg7 were obtained from the Materials Project database (MP-ID: mp-31473, 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
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Raw CIF Data
# generated using pymatgen
data_K2Hg7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95967827
_cell_length_b 6.95967843
_cell_length_c 6.35137457
_cell_angle_alpha 89.99996101
_cell_angle_beta 90.00003909
_cell_angle_gamma 119.99994793
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Hg7
_chemical_formula_sum 'K2 Hg7'
_cell_volume 266.42619517
_cell_formula_units_Z 1
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 0.33333297 0.66666706 0.84018668 1.0
K K1 1 0.66666703 0.33333294 0.15981332 1.0
Hg Hg2 1 0.18195069 0.36390520 0.33209008 1.0
Hg Hg3 1 0.63609479 0.81804932 0.33209009 1.0
Hg Hg4 1 0.18195077 0.81804928 0.33208990 1.0
Hg Hg5 1 0.81804931 0.63609480 0.66790992 1.0
Hg Hg6 1 0.81804923 0.18195072 0.66791010 1.0
Hg Hg7 1 0.36390521 0.18195068 0.66790991 1.0
Hg Hg8 1 0.00000000 -0.00000000 -0.00000000 1.0
