Na(PPd)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202669 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Na(PPd)2

MP-ID

mp-3202669

Elements

Sites

Density

6.1168

g/cm³

Volume

80.84

Å³

Cell a

5.5749

Cell b

5.5749

Cell c

4.1259

α Angle

68.30

β Angle

68.30

γ Angle

43.41

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
18.67	4.7518	100.0	(1,1,0)
23.50	3.7851	1.1	(0,0,1)
23.51	3.7842	1.1	(1,1,1)
23.52	3.7826	2.2	(1,0,0)
30.65	2.9165	30.0	(1,0,1)
35.73	2.5131	1.8	(1,1,-1)
35.74	2.5123	1.7	(2,2,1)
35.74	2.5121	3.6	(2,1,0)
36.13	2.4859	72.3	(1,0,-1)
36.14	2.4854	72.3	(2,1,1)
37.87	2.3759	17.0	(2,2,0)
43.89	2.0630	29.5	(1,1,2)
43.92	2.0616	29.5	(1,-1,0)
48.08	1.8925	8.3	(0,0,2)
48.09	1.8921	8.3	(2,2,2)
48.11	1.8913	16.6	(2,0,0)
49.48	1.8423	28.2	(2,1,-1)
49.49	1.8418	28.2	(3,2,1)
53.04	1.7266	1.2	(2,2,-1)
53.05	1.7262	2.3	(3,2,0)
53.05	1.7261	1.2	(3,3,1)
58.25	1.5839	6.9	(3,3,0)
59.32	1.5580	4.5	(1,1,-2)
59.34	1.5575	4.5	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.56906

eV/atom

Energy/atom

-14.06691

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.0669

eV/atom

Volume/atom

16.17

Å³

c/a Ratio

0.7401

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

P · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.1615

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.414%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5060

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.632

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

P-rich Multi-Component

Matrix Element

P · 0.400

Related Tasks

Related computation task IDs (1)

aaahafrp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202669

Reference Citation

The crystal structure and related material properties of Na(PPd)2 were obtained from the Materials Project database (MP-ID: mp-3202669, 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_Na(PPd)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57489149
_cell_length_b   5.57489109
_cell_length_c   4.12590165
_cell_angle_alpha   68.29853218
_cell_angle_beta   68.29853045
_cell_angle_gamma   43.40767275
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(PPd)2
_chemical_formula_sum   'Na1 P2 Pd2'
_cell_volume   80.83886817
_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  0.99886487  0.99886487  0.99754262  1.0
  P  P1  1  0.60998873  0.60998873  0.38683254  1.0
  P  P2  1  0.38814578  0.38814578  0.60883799  1.0
  Pd  Pd3  1  0.24914427  0.24914427  0.24792389  1.0
  Pd  Pd4  1  0.74893234  0.74893234  0.74787297  1.0

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