K2SbPd3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201986 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

K2SbPd3

MP-ID

mp-3201986

Elements

Sites

Density

6.6484

g/cm³

Volume

129.68

Å³

Cell a

5.4668

Cell b

5.9263

Cell c

5.9263

α Angle

60.00

β Angle

57.18

γ Angle

57.18

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
18.63	4.7632	85.0	(0,1,0)
18.63	4.7632	42.5	(1,1,1)
20.83	4.2637	25.9	(1,0,0)
30.16	2.9632	12.4	(0,1,-1)
33.00	2.7141	5.1	(1,0,-1)
35.69	2.5160	40.0	(1,2,0)
35.69	2.5160	20.0	(1,2,2)
36.94	2.4332	42.1	(1,1,-1)
36.94	2.4332	84.1	(2,2,1)
37.77	2.3816	50.0	(0,0,2)
37.77	2.3816	100.0	(0,2,0)
39.35	2.2895	56.1	(2,1,0)
42.40	2.1318	33.9	(2,0,0)
45.31	2.0014	19.9	(2,2,0)
45.31	2.0014	39.8	(2,0,2)
47.40	1.9179	23.2	(0,2,-1)
50.37	1.8117	2.2	(1,0,-2)
50.37	1.8117	4.5	(1,-2,0)
53.21	1.7214	3.1	(2,0,-1)
53.21	1.7214	6.1	(3,1,1)
53.57	1.7108	1.4	(1,3,0)
55.40	1.6585	1.2	(1,-2,1)
58.10	1.5877	5.4	(0,0,3)
58.10	1.5877	26.8	(2,3,0)

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Energy Properties

Formation Energy/atom

-0.36607

eV/atom

Energy/atom

-18.13677

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1368

eV/atom

Volume/atom

21.61

Å³

c/a Ratio

1.0841

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

4.2992

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.065%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6351

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.302

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Related Tasks

Related computation task IDs (1)

aaahaeri

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201986

Reference Citation

The crystal structure and related material properties of K2SbPd3 were obtained from the Materials Project database (MP-ID: mp-3201986, 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_K2SbPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46679407
_cell_length_b   5.92629898
_cell_length_c   5.92629898
_cell_angle_alpha   60.00000540
_cell_angle_beta   57.17827987
_cell_angle_gamma   57.17827391
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2SbPd3
_chemical_formula_sum   'K2 Sb1 Pd3'
_cell_volume   129.68231710
_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  0.48995628  0.50334791  0.50334791  1.0
  K  K1  1  0.76004372  0.74665209  0.74665209  1.0
  Sb  Sb2  1  0.62500000  0.12500000  0.12500000  1.0
  Pd  Pd3  1  0.12500000  0.62500000  0.12500000  1.0
  Pd  Pd4  1  0.12500000  0.12500000  0.62500000  1.0
  Pd  Pd5  1  0.12500000  0.12500000  0.12500000  1.0

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