K2HgPd3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201782 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

K2HgPd3

MP-ID

mp-3201782

Elements

Sites

Density

7.6907

g/cm³

Volume

129.13

Å³

Cell a

5.7240

Cell b

5.6209

Cell c

5.6209

α Angle

118.77

β Angle

120.51

γ Angle

90.10

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.03	4.6625	100.0	(1,0,0)
19.05	4.6583	99.6	(1,0,-1)
19.05	4.6583	99.6	(0,1,0)
19.51	4.5502	9.0	(0,1,-1)
22.15	4.0134	19.1	(1,-1,0)
22.19	4.0064	9.6	(1,1,-1)
31.25	2.8626	14.8	(1,-1,-1)
31.25	2.8620	14.8	(2,0,-1)
31.25	2.8620	14.8	(1,1,0)
36.84	2.4395	10.4	(2,-1,-1)
36.84	2.4395	10.4	(0,1,1)
36.88	2.4375	10.4	(2,1,-1)
37.08	2.4248	41.0	(2,-1,0)
37.08	2.4248	41.0	(1,0,1)
37.10	2.4230	81.8	(1,0,-2)
37.14	2.4205	40.7	(2,1,-2)
37.14	2.4205	40.7	(1,2,-1)
37.59	2.3927	41.1	(1,-2,1)
37.59	2.3927	41.1	(0,1,-2)
37.65	2.3891	40.9	(1,2,-2)
38.62	2.3312	77.4	(2,0,0)
38.66	2.3291	77.3	(2,0,-2)
38.66	2.3291	77.3	(0,2,0)
39.61	2.2751	69.3	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.19865

eV/atom

Energy/atom

-21.91293

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9129

eV/atom

Volume/atom

21.52

Å³

c/a Ratio

0.9820

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.2447

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.636%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6309

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.197

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.438

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Related Tasks

Related computation task IDs (1)

aaahaejm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201782

Reference Citation

The crystal structure and related material properties of K2HgPd3 were obtained from the Materials Project database (MP-ID: mp-3201782, 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_K2HgPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72394721
_cell_length_b   5.62093007
_cell_length_c   5.62093045
_cell_angle_alpha   118.76929627
_cell_angle_beta   120.50666787
_cell_angle_gamma   90.09981816
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HgPd3
_chemical_formula_sum   'K2 Hg1 Pd3'
_cell_volume   129.12729845
_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  0.37732731  0.12217568  0.25515162  1.0
  K  K1  1  0.62267269  0.87782432  0.74484738  1.0
  Hg  Hg2  1  0.00000000  0.49999900  0.49999900  1.0
  Pd  Pd3  1  0.00000000  0.49999900  0.00000000  1.0
  Pd  Pd4  1  0.50000100  0.50000100  0.00000000  1.0
  Pd  Pd5  1  0.00000000  0.00000000  0.49999900  1.0

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