Pa4Ni(As4Pd)2

High-Entropy Materials HEA

MP-ID: mp-3292042 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

Pa4Ni(As4Pd)2

MP-ID

mp-3292042

Elements

Sites

Density

10.1571

g/cm³

Volume

293.46

Å³

Cell a

4.0316

Cell b

4.0316

Cell c

18.0553

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

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
4.89	18.0553	4.5	(0,0,1)
9.80	9.0276	3.2	(0,0,2)
19.67	4.5138	8.3	(0,0,4)
24.18	3.6812	47.5	(1,0,2)
24.65	3.6111	1.4	(0,0,5)
26.61	3.3495	2.6	(1,0,3)
29.71	3.0069	6.3	(1,0,4)
31.38	2.8508	12.1	(1,1,0)
31.78	2.8159	2.3	(1,1,1)
32.95	2.7184	1.5	(1,1,2)
34.78	2.5793	6.0	(0,0,7)
34.82	2.5764	9.6	(1,1,3)
37.29	2.4115	26.6	(1,0,6)
37.31	2.4103	100.0	(1,1,4)
39.95	2.2569	11.1	(0,0,8)
41.56	2.1727	7.9	(1,0,7)
43.74	2.0695	1.2	(1,1,6)
44.97	2.0158	38.6	(2,0,0)
46.09	1.9693	1.5	(1,0,8)
49.52	1.8406	3.4	(2,0,4)
50.84	1.7961	2.5	(1,0,9)
51.70	1.7681	13.2	(2,1,2)
54.83	1.6744	2.2	(2,1,4)
55.79	1.6478	8.5	(1,0,10)

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Energy Properties

Formation Energy/atom

-0.96762

eV/atom

Energy/atom

-33.16675

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.1668

eV/atom

Volume/atom

19.56

Å³

c/a Ratio

4.4785

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

As · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4523

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.306%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2992

smaller = more stable mixing

VEC

4.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhxa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292042

Reference Citation

The crystal structure and related material properties of Pa4Ni(As4Pd)2 were obtained from the Materials Project database (MP-ID: mp-3292042, 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_Pa4Ni(As4Pd)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03158068
_cell_length_b   4.03158068
_cell_length_c   18.05527696
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa4Ni(As4Pd)2
_chemical_formula_sum   'Pa4 Ni1 As8 Pd2'
_cell_volume   293.46402242
_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
  Pa  Pa0  1  0.50000000  0.00000000  0.11425557  1.0
  Pa  Pa1  1  0.50000000  0.00000000  0.63870248  1.0
  Pa  Pa2  1  0.00000000  0.50000000  0.88574443  1.0
  Pa  Pa3  1  0.00000000  0.50000000  0.36129752  1.0
  Ni  Ni4  1  0.00000000  0.00000000  0.00000000  1.0
  As  As5  1  0.50000000  0.00000000  0.93173542  1.0
  As  As6  1  0.50000000  0.00000000  0.40242932  1.0
  As  As7  1  0.00000000  0.50000000  0.06826458  1.0
  As  As8  1  0.00000000  0.50000000  0.59757068  1.0
  As  As9  1  0.50000000  0.50000000  0.76198656  1.0
  As  As10  1  0.50000000  0.50000000  0.23801344  1.0
  As  As11  1  0.00000000  0.00000000  0.76177892  1.0
  As  As12  1  0.00000000  0.00000000  0.23822108  1.0
  Pd  Pd13  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd14  1  0.00000000  0.00000000  0.50000000  1.0

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