KSi2Hg

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631408 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

KSi2Hg

MP-ID

mp-631408

Elements

Sites

Density

5.2256

g/cm³

Volume

94.02

Å³

Cell a

5.1039

Cell b

5.1039

Cell c

5.1039

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
21.32	4.1674	74.3	(1,1,1)
24.67	3.6090	34.1	(1,1,0)
35.17	2.5520	100.0	(2,1,1)
41.49	2.1763	43.0	(2,2,1)
43.43	2.0837	11.0	(2,2,2)
50.58	1.8045	17.5	(2,2,0)
55.49	1.6559	18.7	(3,2,2)
57.06	1.6140	15.4	(3,2,1)
63.10	1.4734	35.9	(3,3,2)
67.42	1.3891	14.0	(3,3,3)
74.34	1.2760	11.2	(4,2,2)
78.38	1.2201	14.1	(4,3,2)
79.71	1.2030	7.8	(4,3,3)
84.98	1.1413	16.2	(4,3,1)
88.91	1.1007	5.4	(4,4,3)

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Energy Properties

Formation Energy/atom

0.53773

eV/atom

Energy/atom

-17.69567

eV/atom

Energy above Hull

0.6833

eV/atom

Uncorrected Energy

-2.5069

eV/atom

Volume/atom

23.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

K_VRH

34.801

GPa

G_VRH

-13.397

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.721

Pugh Ratio K/G

-2.598

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

17.650

Lame λ

43.732

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

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

1.4050

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.802%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4838

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.068

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.229

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

17.6500

Homogeneous Poisson ν

0.7210

Homogeneity

0.7210

Related Tasks

Related computation task IDs (5)

aaadhpso aaadnvgc aaadwflq aaaeshbb aaafiznl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631408

Reference Citation

The crystal structure and related material properties of KSi2Hg were obtained from the Materials Project database (MP-ID: mp-631408, 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_KSi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10393634
_cell_length_b   5.10393634
_cell_length_c   5.10393634
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSi2Hg
_chemical_formula_sum   'K1 Si2 Hg1'
_cell_volume   94.01577925
_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  0.75000000  0.75000000  0.75000000  1.0
  Si  Si1  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si2  1  0.25000000  0.25000000  0.25000000  1.0
  Hg  Hg3  1  0.50000000  0.50000000  0.50000000  1.0

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