Na2AsPd3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201096 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Na2AsPd3

MP-ID

mp-3201096

Elements

Sites

Density

7.0025

g/cm³

Volume

104.38

Å³

Cell a

5.0537

Cell b

5.5553

Cell c

5.5553

α Angle

60.00

β Angle

56.66

γ Angle

56.66

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
19.95	4.4504	59.0	(0,0,1)
19.95	4.4504	29.5	(0,1,0)
22.77	3.9054	43.5	(1,0,0)
23.93	3.7179	2.2	(1,1,0)
35.89	2.5019	5.5	(1,0,-1)
38.19	2.3563	38.7	(1,2,0)
38.19	2.3563	19.3	(1,2,2)
39.82	2.2635	10.3	(1,1,-1)
39.82	2.2635	51.5	(0,2,1)
40.54	2.2252	100.0	(0,2,0)
42.93	2.1067	17.1	(2,1,0)
42.93	2.1067	8.6	(2,0,1)
46.51	1.9527	21.8	(2,0,0)
49.00	1.8590	14.7	(2,2,0)
49.00	1.8590	29.5	(2,0,2)
50.81	1.7969	12.1	(0,2,-1)
50.81	1.7969	2.4	(1,3,1)
54.68	1.6785	3.8	(1,0,-2)
54.68	1.6785	7.5	(3,2,2)
58.38	1.5808	3.3	(2,0,-1)
58.38	1.5808	1.7	(2,-1,0)
59.87	1.5449	1.1	(1,1,-2)
59.87	1.5449	1.1	(3,2,3)
62.62	1.4835	5.2	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.48621

eV/atom

Energy/atom

-15.60576

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6058

eV/atom

Volume/atom

17.40

Å³

c/a Ratio

1.0993

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

0.2365

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.935%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5964

smaller = more stable mixing

VEC

5.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.352

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.438

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Related Tasks

Related computation task IDs (1)

aaahadjc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201096

Reference Citation

The crystal structure and related material properties of Na2AsPd3 were obtained from the Materials Project database (MP-ID: mp-3201096, 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_Na2AsPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05365458
_cell_length_b   5.55525377
_cell_length_c   5.55525418
_cell_angle_alpha   60.00000321
_cell_angle_beta   56.65855088
_cell_angle_gamma   56.65853987
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2AsPd3
_chemical_formula_sum   'Na2 As1 Pd3'
_cell_volume   104.37792204
_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  0.49346389  0.50217837  0.50217837  1.0
  Na  Na1  1  0.75653611  0.74782163  0.74782163  1.0
  As  As2  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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