NaCaPd4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201586 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

NaCaPd4

MP-ID

mp-3201586

Elements

Sites

Density

7.4089

g/cm³

Volume

109.54

Å³

Cell a

5.3707

Cell b

5.3707

Cell c

5.3707

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
20.25	4.3852	87.0	(1,0,0)
20.25	4.3852	29.0	(0,1,0)
33.37	2.6854	1.3	(1,0,-1)
33.37	2.6854	6.4	(2,1,1)
39.34	2.2901	100.0	(2,1,0)
39.34	2.2901	50.0	(2,2,1)
41.17	2.1926	59.4	(2,0,0)
41.17	2.1926	59.4	(2,2,2)
47.91	1.8988	41.3	(2,2,0)
52.52	1.7425	6.8	(2,0,-1)
52.52	1.7425	15.9	(3,1,1)
52.52	1.7425	4.5	(1,-2,0)
59.64	1.5504	1.4	(3,1,0)
59.64	1.5504	1.0	(3,3,2)
63.66	1.4617	14.4	(3,0,0)
63.66	1.4617	28.9	(3,3,1)
63.66	1.4617	2.9	(0,3,0)
70.08	1.3427	23.2	(2,0,-2)
70.08	1.3427	23.2	(2,-2,0)
73.81	1.2838	4.1	(3,1,-1)
73.81	1.2838	9.0	(4,2,1)
73.81	1.2838	6.6	(2,-2,1)
83.45	1.1583	5.3	(4,1,0)
83.45	1.1583	6.6	(3,-1,-1)

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Energy Properties

Formation Energy/atom

-0.50039

eV/atom

Energy/atom

-17.57444

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.5744

eV/atom

Volume/atom

18.26

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

0.1803

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.683%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5825

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-58.674

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.667

Related Tasks

Related computation task IDs (1)

aaahaeby

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201586

Reference Citation

The crystal structure and related material properties of NaCaPd4 were obtained from the Materials Project database (MP-ID: mp-3201586, 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_NaCaPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37070109
_cell_length_b   5.37070036
_cell_length_c   5.37070133
_cell_angle_alpha   59.99999998
_cell_angle_beta   60.00000448
_cell_angle_gamma   59.99999849
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaPd4
_chemical_formula_sum   'Na1 Ca1 Pd4'
_cell_volume   109.54130718
_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
  Na  Na0  1  0.75000000  0.75000000  0.75000000  1.0
  Ca  Ca1  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd2  1  0.12491453  0.62525541  0.12491453  1.0
  Pd  Pd3  1  0.12491453  0.12491453  0.62525541  1.0
  Pd  Pd4  1  0.62525541  0.12491453  0.12491453  1.0
  Pd  Pd5  1  0.12491453  0.12491453  0.12491453  1.0

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