NaSrPd4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201172 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

NaSrPd4

MP-ID

mp-3201172

Elements

Sites

Density

7.7838

g/cm³

Volume

114.41

Å³

Cell a

5.4491

Cell b

5.4491

Cell c

5.4491

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
19.96	4.4492	57.6	(1,0,0)
23.08	3.8531	6.1	(1,1,0)
32.87	2.7245	14.9	(1,0,-1)
38.76	2.3235	100.0	(2,1,0)
38.76	2.3235	33.3	(1,0,2)
40.55	2.2246	62.5	(2,0,0)
40.55	2.2246	20.8	(0,0,2)
47.18	1.9265	21.6	(2,2,0)
51.71	1.7679	10.1	(2,0,-1)
51.71	1.7679	3.4	(1,1,3)
53.15	1.7232	1.6	(3,2,1)
58.69	1.5730	3.6	(3,1,0)
58.69	1.5730	1.4	(1,0,3)
62.64	1.4831	36.9	(3,2,0)
62.64	1.4831	5.3	(2,2,-1)
68.93	1.3623	6.5	(2,-2,0)
68.93	1.3623	32.5	(4,2,2)
72.58	1.3026	1.6	(3,-1,1)
72.58	1.3026	4.8	(4,2,1)
72.58	1.3026	3.2	(3,1,-1)
78.50	1.2185	1.9	(3,-1,2)
81.99	1.1752	4.8	(4,0,1)
81.99	1.1752	6.1	(4,1,0)
81.99	1.1752	3.6	(1,0,4)

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Energy Properties

Formation Energy/atom

-0.46921

eV/atom

Energy/atom

-18.89449

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8945

eV/atom

Volume/atom

19.07

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

0.3632

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.156%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5940

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)

aaahadma

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201172

Reference Citation

The crystal structure and related material properties of NaSrPd4 were obtained from the Materials Project database (MP-ID: mp-3201172, 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_NaSrPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44908008
_cell_length_b   5.44908011
_cell_length_c   5.44907963
_cell_angle_alpha   59.99999710
_cell_angle_beta   59.99999691
_cell_angle_gamma   60.00000490
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSrPd4
_chemical_formula_sum   'Na1 Sr1 Pd4'
_cell_volume   114.40751071
_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  0.25000000  0.25000000  0.25000000  1.0
  Sr  Sr1  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd2  1  0.62471776  0.62471776  0.12584671  1.0
  Pd  Pd3  1  0.62471776  0.12584671  0.62471776  1.0
  Pd  Pd4  1  0.12584671  0.62471776  0.62471776  1.0
  Pd  Pd5  1  0.62471776  0.62471776  0.62471776  1.0

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