K5Hg7
Traditional Materials TRAMP-ID: mp-30718 · Space group: Pbcm (#57)
Basic Information
Formula
K5Hg7
MP-ID
mp-30718
Elements
2
Sites
48
Density
6.5345
g/cm³
Volume
1,625.97
ų
Cell a
8.2444
Å
Cell b
10.1395
Å
Cell c
19.4508
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 8.72 | 10.1395 | 20.2 | (0,1,0) |
| 9.09 | 9.7254 | 7.9 | (0,0,2) |
| 9.84 | 8.9912 | 9.7 | (0,1,1) |
| 14.08 | 6.2888 | 28.4 | (1,0,2) |
| 14.58 | 6.0766 | 26.0 | (1,1,1) |
| 16.23 | 5.4623 | 8.1 | (0,1,3) |
| 16.59 | 5.3443 | 22.8 | (1,1,2) |
| 17.49 | 5.0697 | 42.1 | (0,2,0) |
| 18.08 | 4.9058 | 13.9 | (0,2,1) |
| 18.24 | 4.8627 | 7.5 | (0,0,4) |
| 19.49 | 4.5536 | 7.7 | (1,1,3) |
| 19.75 | 4.4956 | 16.0 | (0,2,2) |
| 20.25 | 4.3846 | 66.1 | (0,1,4) |
| 21.07 | 4.2159 | 3.6 | (1,2,1) |
| 21.21 | 4.1884 | 3.4 | (1,0,4) |
| 21.56 | 4.1222 | 61.4 | (2,0,0) |
| 22.26 | 3.9938 | 16.2 | (0,2,3) |
| 23.29 | 3.8187 | 1.1 | (2,1,0) |
| 23.75 | 3.7472 | 4.7 | (2,1,1) |
| 26.37 | 3.3798 | 1.3 | (0,3,0) |
| 27.10 | 3.2904 | 10.5 | (2,1,3) |
| 27.90 | 3.1984 | 26.9 | (2,2,0) |
| 27.95 | 3.1925 | 3.8 | (0,3,2) |
| 28.28 | 3.1560 | 17.2 | (2,2,1) |
Energy Properties
Formation Energy/atom
-0.28300
eV/atom
Energy/atom
-31.58850
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.5885
eV/atom
Volume/atom
33.87
ų
c/a Ratio
2.3593
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 · 0.583
Element Family
N/A
Solute Fraction
0.417
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.579
Family
Binary Alloy
Matrix Element
Hg · 0.583
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30718
Reference Citation
The crystal structure and related material properties of K5Hg7 were obtained from the Materials Project database (MP-ID: mp-30718, 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_K5Hg7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24438869
_cell_length_b 10.13946352
_cell_length_c 19.45083483
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K5Hg7
_chemical_formula_sum 'K20 Hg28'
_cell_volume 1625.96683075
_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 0.25000000 0.10267465 0.58811901 1.0
K K1 1 0.75000000 0.89732535 0.41188099 1.0
K K2 1 0.75000000 0.10267465 0.91188099 1.0
K K3 1 0.25000000 0.89732535 0.08811901 1.0
K K4 1 0.25000000 0.99104536 0.89002147 1.0
K K5 1 0.75000000 0.00895464 0.10997853 1.0
K K6 1 0.75000000 0.99104536 0.60997853 1.0
K K7 1 0.25000000 0.00895464 0.39002147 1.0
K K8 1 0.25000000 0.81481503 0.70953360 1.0
K K9 1 0.75000000 0.18518497 0.29046640 1.0
K K10 1 0.75000000 0.81481503 0.79046640 1.0
K K11 1 0.25000000 0.18518497 0.20953460 1.0
K K12 1 0.25000000 0.47725336 0.51813392 1.0
K K13 1 0.75000000 0.52274664 0.48186608 1.0
K K14 1 0.75000000 0.47725336 0.98186608 1.0
K K15 1 0.25000000 0.52274664 0.01813392 1.0
K K16 1 0.25000000 0.42928076 0.72729647 1.0
K K17 1 0.75000000 0.57071924 0.27270353 1.0
K K18 1 0.75000000 0.42928076 0.77270353 1.0
K K19 1 0.25000000 0.57071924 0.22729647 1.0
Hg Hg20 1 0.56807724 0.37182888 0.14188525 1.0
Hg Hg21 1 0.06807724 0.62817112 0.85811475 1.0
Hg Hg22 1 0.43192276 0.37182888 0.35811475 1.0
Hg Hg23 1 0.93192276 0.62817112 0.64188525 1.0
Hg Hg24 1 0.43192276 0.62817112 0.85811475 1.0
Hg Hg25 1 0.93192276 0.37182888 0.14188525 1.0
Hg Hg26 1 0.56807724 0.62817112 0.64188525 1.0
Hg Hg27 1 0.06807724 0.37182888 0.35811475 1.0
Hg Hg28 1 0.06847869 0.68080205 0.38070144 1.0
Hg Hg29 1 0.56847869 0.31919795 0.61929856 1.0
Hg Hg30 1 0.93152131 0.68080205 0.11929856 1.0
Hg Hg31 1 0.43152131 0.31919795 0.88070144 1.0
Hg Hg32 1 0.93152131 0.31919795 0.61929856 1.0
Hg Hg33 1 0.43152131 0.68080205 0.38070144 1.0
Hg Hg34 1 0.06847869 0.31919795 0.88070144 1.0
Hg Hg35 1 0.56847869 0.68080205 0.11929856 1.0
Hg Hg36 1 0.56623122 0.19894172 0.47192339 1.0
Hg Hg37 1 0.06623122 0.80105828 0.52807661 1.0
Hg Hg38 1 0.43376878 0.19894172 0.02807661 1.0
Hg Hg39 1 0.93376878 0.80105828 0.97192339 1.0
Hg Hg40 1 0.43376878 0.80105828 0.52807661 1.0
Hg Hg41 1 0.93376878 0.19894172 0.47192339 1.0
Hg Hg42 1 0.56623122 0.80105828 0.97192339 1.0
Hg Hg43 1 0.06623122 0.19894172 0.02807661 1.0
Hg Hg44 1 0.50000000 0.87165284 0.25000000 1.0
Hg Hg45 1 0.00000000 0.12834716 0.75000000 1.0
Hg Hg46 1 0.50000000 0.12834716 0.75000000 1.0
Hg Hg47 1 0.00000000 0.87165284 0.25000000 1.0
