BaNaPd4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201591 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

BaNaPd4

MP-ID

mp-3201591

Elements

Sites

Density

8.0926

g/cm³

Volume

120.24

Å³

Cell a

5.5402

Cell b

5.5402

Cell c

5.5402

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
19.63	4.5235	33.2	(1,0,0)
22.70	3.9175	8.2	(1,0,1)
22.70	3.9175	4.1	(1,1,0)
32.32	2.7701	13.6	(1,2,1)
32.32	2.7701	6.8	(1,0,-1)
38.09	2.3623	20.0	(1,0,2)
38.09	2.3623	100.0	(1,1,-1)
39.86	2.2618	62.3	(2,0,0)
46.35	1.9588	7.8	(2,0,2)
46.35	1.9588	3.9	(2,2,0)
50.79	1.7975	1.4	(1,1,3)
50.79	1.7975	6.8	(2,0,-1)
52.21	1.7520	1.6	(2,1,3)
52.21	1.7520	3.1	(2,1,-1)
57.64	1.5993	4.4	(1,3,0)
57.64	1.5993	3.2	(2,-1,-1)
61.50	1.5078	31.3	(3,0,2)
61.50	1.5078	7.3	(2,2,-1)
67.64	1.3850	22.1	(2,4,2)
67.64	1.3850	11.0	(2,0,-2)
71.20	1.3244	2.3	(2,1,4)
71.20	1.3244	3.3	(2,1,-2)
72.37	1.3058	1.1	(1,4,1)
72.37	1.3058	1.3	(3,0,-1)

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Energy Properties

Formation Energy/atom

-0.40204

eV/atom

Energy/atom

-20.71964

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7196

eV/atom

Volume/atom

20.04

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

0.3612

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.652%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6082

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.902

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)

aaahaecd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201591

Reference Citation

The crystal structure and related material properties of BaNaPd4 were obtained from the Materials Project database (MP-ID: mp-3201591, 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_BaNaPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54017379
_cell_length_b   5.54017423
_cell_length_c   5.54017459
_cell_angle_alpha   59.99999788
_cell_angle_beta   59.99999525
_cell_angle_gamma   60.00000280
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaPd4
_chemical_formula_sum   'Ba1 Na1 Pd4'
_cell_volume   120.24173982
_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
  Ba  Ba0  1  0.75000000  0.75000000  0.75000000  1.0
  Na  Na1  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd2  1  0.12550650  0.12550650  0.12550650  1.0
  Pd  Pd3  1  0.62347950  0.12550650  0.12550650  1.0
  Pd  Pd4  1  0.12550650  0.62347950  0.12550650  1.0
  Pd  Pd5  1  0.12550650  0.12550650  0.62347950  1.0

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