NiPPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1087499 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

NiPPd

MP-ID

mp-1087499

Elements

Sites

Density

8.5310

g/cm³

Volume

114.50

Å³

Cell a

3.6270

Cell b

6.0377

Cell c

6.0377

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
24.54	3.6270	3.8	(1,0,-1,0)
29.59	3.0189	5.3	(0,1,-1,1)
29.59	3.0189	10.7	(0,1,-1,-2)
29.98	2.9802	7.1	(1,1,-2,0)
34.30	2.6144	5.0	(0,0,0,2)
34.30	2.6144	2.5	(0,2,-2,-2)
38.81	2.3203	100.0	(1,1,-2,1)
42.63	2.1209	53.2	(1,2,-3,0)
45.92	1.9763	35.8	(0,2,-2,1)
50.31	1.8135	20.7	(2,0,-2,0)
52.50	1.7430	15.4	(0,3,-3,0)
52.75	1.7354	5.4	(1,2,-3,1)
59.46	1.5546	4.6	(2,1,-3,1)
62.31	1.4901	1.8	(2,2,-4,0)
64.23	1.4502	3.5	(0,3,-3,1)
64.23	1.4502	7.1	(0,1,-1,-4)
67.17	1.3936	1.0	(1,2,-3,2)
67.17	1.3936	2.0	(1,4,-5,-2)
69.85	1.3466	6.3	(1,1,-2,3)
69.85	1.3466	12.6	(1,-1,0,4)
70.47	1.3362	18.7	(2,2,-4,1)
75.68	1.2566	10.1	(2,3,-5,0)
77.64	1.2298	1.9	(1,0,-1,4)
79.98	1.1996	1.4	(0,5,-5,-2)

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Energy Properties

Formation Energy/atom

-0.45560

eV/atom

Energy/atom

-5.91410

eV/atom

Energy above Hull

0.0226

eV/atom

Uncorrected Energy

-5.9141

eV/atom

Volume/atom

12.72

Å³

c/a Ratio

1.6647

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

Ni · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.9286

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.915%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1344

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.700

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.579

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.333

Related Tasks

Related computation task IDs (5)

aaadmqmf aaadszxf aaaeuqdt aaaeywvz aaafxhxt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1087499

Reference Citation

The crystal structure and related material properties of NiPPd were obtained from the Materials Project database (MP-ID: mp-1087499, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_NiPPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62695900
_cell_length_b   6.03774117
_cell_length_c   6.03774117
_cell_angle_alpha   119.99999095
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPPd
_chemical_formula_sum   'Ni3 P3 Pd3'
_cell_volume   114.50443313
_cell_formula_units_Z   3
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
  Ni  Ni0  1  0.00000000  0.25447600  0.25447600  1.0
  Ni  Ni1  1  0.00000000  0.00000000  0.74552400  1.0
  Ni  Ni2  1  0.00000000  0.74552400  0.00000000  1.0
  P  P3  1  0.00000000  0.66666700  0.33333300  1.0
  P  P4  1  0.00000000  0.33333300  0.66666700  1.0
  P  P5  1  0.50000000  0.00000000  0.00000000  1.0
  Pd  Pd6  1  0.50000000  0.59584000  0.59584000  1.0
  Pd  Pd7  1  0.50000000  0.00000000  0.40416000  1.0
  Pd  Pd8  1  0.50000000  0.40416000  0.00000000  1.0

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