KHg2B

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631525 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

KHg2B

MP-ID

mp-631525

Elements

Sites

Density

7.7154

g/cm³

Volume

97.09

Å³

Cell a

5.1589

Cell b

5.1589

Cell c

5.1589

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 11)

2θ	d (Å)	I	hkl
21.09	4.2122	68.7	(1,1,1)
34.78	2.5795	100.0	(2,1,1)
41.03	2.1998	40.1	(2,2,1)
50.01	1.8240	17.9	(2,2,0)
54.85	1.6738	17.7	(3,2,2)
62.35	1.4893	36.9	(3,3,2)
66.61	1.4041	13.4	(3,3,3)
73.42	1.2897	11.5	(4,2,2)
77.38	1.2332	13.5	(4,3,2)
83.87	1.1536	16.7	(4,3,1)
87.72	1.1126	5.2	(4,4,3)

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Energy Properties

Formation Energy/atom

0.88731

eV/atom

Energy/atom

-27.13775

eV/atom

Energy above Hull

1.1097

eV/atom

Uncorrected Energy

-1.2002

eV/atom

Volume/atom

24.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0161

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000170

μB/Å³

Elastic Properties

K_VRH

22.492

GPa

G_VRH

-237.864

GPa

Young's Modulus E

GPa

Poisson Ratio ν

-1.594

Pugh Ratio K/G

-0.095

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-356.860

Lame λ

181.068

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

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

2.1753

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.069%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5170

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.134

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Interstitial Alloy

Matrix Element

Hg · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-356.8600

Homogeneous Poisson ν

-1.5940

Homogeneity

-1.5940

Related Tasks

Related computation task IDs (5)

aaadoadm aaadwgdt aaadyewo aaaetiok aaafsnwa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631525

Reference Citation

The crystal structure and related material properties of KHg2B were obtained from the Materials Project database (MP-ID: mp-631525, 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_KHg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15889975
_cell_length_b   5.15889975
_cell_length_c   5.15889975
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2B
_chemical_formula_sum   'K1 Hg2 B1'
_cell_volume   97.08592416
_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
  Hg  Hg1  1  0.00000000  0.00000000  0.00000000  1.0
  Hg  Hg2  1  0.25000000  0.25000000  0.25000000  1.0
  B  B3  1  0.50000000  0.50000000  0.50000000  1.0

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