NiAsPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079440 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

NiAsPd

MP-ID

mp-1079440

Elements

Sites

Density

9.6361

g/cm³

Volume

124.09

Å³

Cell a

6.1846

Cell b

6.1846

Cell c

3.7462

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
23.75	3.7462	1.1	(0,0,0,1)
28.87	3.0923	5.7	(2,-1,-1,0)
33.46	2.6780	9.2	(2,0,-2,0)
37.72	2.3848	100.0	(2,-1,-1,1)
41.45	2.1786	97.1	(2,0,-2,1)
44.77	2.0244	37.8	(3,-1,-2,0)
48.61	1.8731	32.1	(0,0,0,2)
51.16	1.7853	26.9	(3,0,-3,0)
51.30	1.7810	20.6	(3,-1,-2,1)
57.53	1.6021	1.8	(2,-1,-1,2)
59.82	1.5461	4.6	(4,-2,-2,0)
60.30	1.5349	3.4	(2,0,-2,2)
62.53	1.4855	10.9	(4,-1,-3,0)
65.29	1.4292	1.7	(4,-2,-2,1)
67.87	1.3809	16.1	(4,-1,-3,1)
68.21	1.3749	20.2	(3,-1,-2,2)
70.30	1.3390	1.4	(4,0,-4,0)
73.24	1.2923	17.9	(3,0,-3,2)
77.72	1.2288	1.6	(5,-2,-3,0)
80.56	1.1924	3.9	(4,-2,-2,2)
82.54	1.1688	2.9	(5,-1,-4,0)
82.54	1.1688	1.5	(5,-4,-1,0)
82.64	1.1676	23.4	(5,-2,-3,1)
82.96	1.1639	9.7	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.30464

eV/atom

Energy/atom

-16.85454

eV/atom

Energy above Hull

0.0203

eV/atom

Uncorrected Energy

-16.8545

eV/atom

Volume/atom

13.79

Å³

c/a Ratio

0.6057

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

0.000

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.205%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1322

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.541

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.333

Related Tasks

Related computation task IDs (5)

aaadmsuo aaadsxkk aaaelsce aaaeulhh aaafijyd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079440

Reference Citation

The crystal structure and related material properties of NiAsPd were obtained from the Materials Project database (MP-ID: mp-1079440, 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_NiAsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18456989
_cell_length_b   6.18456989
_cell_length_c   3.74621578
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAsPd
_chemical_formula_sum   'Ni3 As3 Pd3'
_cell_volume   124.09161370
_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  0.75068054  -0.00000000  1.0
  Ni  Ni1  1  0.24931946  0.24931946  -0.00000000  1.0
  Ni  Ni2  1  0.75068054  -0.00000000  0.00000000  1.0
  As  As3  1  0.33333300  0.66666700  -0.00000000  1.0
  As  As4  1  0.66666700  0.33333300  -0.00000000  1.0
  As  As5  1  -0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd6  1  0.00000000  0.41050803  0.50000000  1.0
  Pd  Pd7  1  0.58949197  0.58949197  0.50000000  1.0
  Pd  Pd8  1  0.41050803  0.00000000  0.50000000  1.0

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