K4HgP2
Elasticity Data ELAMP-ID: mp-8753 · Space group: R-3m (#166)
Basic Information
Formula
K4HgP2
MP-ID
mp-8753
Elements
3
Sites
7
Density
2.7683
g/cm³
Volume
251.29
ų
Cell a
9.6006
Å
Cell b
9.6006
Å
Cell c
9.6006
Å
α Angle
34.35
°
β Angle
34.35
°
γ Angle
34.35
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 9.80 | 9.0252 | 79.5 | (1,1,1) |
| 18.36 | 4.8317 | 96.6 | (1,0,0) |
| 19.23 | 4.6162 | 56.2 | (1,1,0) |
| 19.67 | 4.5126 | 4.7 | (2,2,2) |
| 22.37 | 3.9748 | 19.8 | (2,1,1) |
| 24.47 | 3.6376 | 100.0 | (2,2,1) |
| 29.39 | 3.0385 | 2.9 | (3,2,2) |
| 29.70 | 3.0084 | 8.2 | (3,3,3) |
| 31.56 | 2.8351 | 70.5 | (1,-1,0) |
| 31.56 | 2.8351 | 35.2 | (1,0,-1) |
| 32.12 | 2.7867 | 21.9 | (3,3,2) |
| 33.12 | 2.7048 | 31.1 | (2,1,0) |
| 36.75 | 2.4452 | 11.5 | (1,1,-1) |
| 36.75 | 2.4452 | 5.8 | (1,-1,-1) |
| 37.22 | 2.4159 | 11.3 | (2,0,0) |
| 37.46 | 2.4006 | 7.4 | (3,2,1) |
| 37.95 | 2.3710 | 51.7 | (4,3,3) |
| 39.02 | 2.3081 | 3.7 | (2,2,0) |
| 39.02 | 2.3081 | 1.8 | (0,2,2) |
| 39.96 | 2.2563 | 2.2 | (4,4,4) |
| 40.33 | 2.2361 | 17.6 | (1,3,1) |
| 40.33 | 2.2361 | 8.8 | (3,1,1) |
| 41.02 | 2.2005 | 14.1 | (4,4,3) |
| 43.67 | 2.0729 | 1.4 | (3,3,1) |
Energy Properties
Formation Energy/atom
-0.47686
eV/atom
Energy/atom
-13.54043
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.5404
eV/atom
Volume/atom
35.90
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.937
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
KVRH
16.008
GPa
GVRH
8.277
GPa
Young's Modulus E
21.181
GPa
Poisson Ratio ν
0.279
Pugh Ratio K/G
1.934
Vickers Hardness Est.
0.183
GPa
Ductility
Brittle
Anisotropy
1.111
Lame λ
10.490
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.571
Element Family
Alkali-AlkEarth
Solute Fraction
0.429
Interstitial Fraction
0.286
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.1110
Homogeneous Poisson ν
0.2790
Debye Temperature
203.1
K
Sound Velocity
1,926.5
m/s
Homogeneity
0.2790
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8753
Reference Citation
The crystal structure and related material properties of K4HgP2 were obtained from the Materials Project database (MP-ID: mp-8753, 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_K4HgP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60060390
_cell_length_b 9.60060406
_cell_length_c 9.60060400
_cell_angle_alpha 34.35144400
_cell_angle_beta 34.35144240
_cell_angle_gamma 34.35144302
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4HgP2
_chemical_formula_sum 'K4 Hg1 P2'
_cell_volume 251.29393569
_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 0.20753849 0.20753849 0.20753849 1.0
K K1 1 0.79246151 0.79246151 0.79246151 1.0
K K2 1 0.39031279 0.39031279 0.39031279 1.0
K K3 1 0.60968721 0.60968721 0.60968721 1.0
Hg Hg4 1 0.00000000 0.00000000 -0.00000000 1.0
P P5 1 0.08840669 0.08840669 0.08840669 1.0
P P6 1 0.91159331 0.91159331 0.91159331 1.0
