KBaPd4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201191 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

KBaPd4

MP-ID

mp-3201191

Elements

Sites

Density

7.9489

g/cm³

Volume

125.78

Å³

Cell a

5.6240

Cell b

5.6240

Cell c

5.6240

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

Yes

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 24)

2θ	d (Å)	I	hkl
19.33	4.5920	33.9	(1,0,0)
22.36	3.9767	11.3	(1,1,0)
31.82	2.8120	33.8	(1,0,-1)
37.50	2.3981	71.4	(2,0,1)
37.50	2.3981	100.0	(2,2,1)
39.24	2.2960	20.8	(0,2,0)
39.24	2.2960	62.5	(2,0,0)
45.62	1.9884	14.3	(2,2,0)
49.99	1.8247	1.5	(2,-1,0)
49.99	1.8247	7.3	(3,1,1)
51.38	1.7785	1.6	(2,-1,1)
51.38	1.7785	3.3	(3,2,1)
56.70	1.6235	8.2	(3,1,0)
56.70	1.6235	4.1	(3,3,2)
60.48	1.5307	31.0	(3,0,0)
60.48	1.5307	24.1	(3,2,0)
66.50	1.4060	7.9	(2,-2,0)
66.50	1.4060	39.6	(4,2,2)
69.98	1.3444	1.5	(3,-1,1)
69.98	1.3444	4.6	(4,2,1)
71.12	1.3256	2.0	(3,0,-1)
75.62	1.2576	1.7	(3,-1,2)
75.62	1.2576	3.5	(3,2,-1)
78.93	1.2129	11.0	(4,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.36277

eV/atom

Energy/atom

-21.08938

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.0894

eV/atom

Volume/atom

20.96

Å³

c/a Ratio

1.0000

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 · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.179%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6344

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.546

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.667

Related Tasks

Related computation task IDs (1)

aaahadmt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201191

Reference Citation

The crystal structure and related material properties of KBaPd4 were obtained from the Materials Project database (MP-ID: mp-3201191, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_KBaPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62396488
_cell_length_b   5.62396517
_cell_length_c   5.62396481
_cell_angle_alpha   60.00000211
_cell_angle_beta   60.00000041
_cell_angle_gamma   60.00000527
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaPd4
_chemical_formula_sum   'K1 Ba1 Pd4'
_cell_volume   125.78036328
_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  0.50000000  0.50000000  0.50000000  1.0
  Ba  Ba1  1  0.75000000  0.75000000  0.75000000  1.0
  Pd  Pd2  1  0.12522909  0.12522909  0.12522909  1.0
  Pd  Pd3  1  0.62431374  0.12522909  0.12522909  1.0
  Pd  Pd4  1  0.12522909  0.62431374  0.12522909  1.0
  Pd  Pd5  1  0.12522909  0.12522909  0.62431374  1.0

Get direct link