Basic Information
Formula
SiHgP2
MP-ID
mp-999187
Elements
3
Sites
4
Density
6.7984
g/cm³
Volume
70.99
ų
Cell a
4.6476
Å
Cell b
4.6476
Å
Cell c
4.6476
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.44 | 3.7948 | 82.4 | (1,1,1) |
| 27.13 | 3.2864 | 41.4 | (1,1,0) |
| 38.75 | 2.3238 | 100.0 | (2,1,1) |
| 45.79 | 1.9817 | 45.0 | (2,2,1) |
| 47.95 | 1.8974 | 12.7 | (2,2,2) |
| 55.96 | 1.6432 | 17.0 | (2,2,0) |
| 61.50 | 1.5079 | 19.0 | (3,2,2) |
| 63.27 | 1.4697 | 17.0 | (3,2,1) |
| 70.14 | 1.3417 | 35.0 | (3,3,2) |
| 75.10 | 1.2649 | 14.4 | (3,3,3) |
| 83.13 | 1.1619 | 11.4 | (4,2,2) |
| 87.88 | 1.1110 | 15.3 | (4,3,2) |
| 89.46 | 1.0955 | 9.0 | (4,1,1) |
Energy Properties
Formation Energy/atom
0.74927
eV/atom
Energy/atom
-18.28716
eV/atom
Energy above Hull
0.8561
eV/atom
Uncorrected Energy
-3.3767
eV/atom
Volume/atom
17.75
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
74.802
GPa
GVRH
-10.015
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-7.469
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-5.580
Lame λ
81.479
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.750
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.2235
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.922%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1251
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.713
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999187
Reference Citation
The crystal structure and related material properties of SiHgP2 were obtained from the Materials Project database (MP-ID: mp-999187, 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_SiHgP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64760074
_cell_length_b 4.64760074
_cell_length_c 4.64760074
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiHgP2
_chemical_formula_sum 'Si1 Hg1 P2'
_cell_volume 70.98579310
_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
Si Si0 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1.0
P P2 1 0.75000000 0.75000000 0.75000000 1.0
P P3 1 0.25000000 0.25000000 0.25000000 1.0
