Nd2Ni3PPt5

High-Entropy Materials HEA

MP-ID: mp-3249915 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd2Ni3PPt5

MP-ID

mp-3249915

Elements

Sites

Density

13.2544

g/cm³

Volume

184.28

Å³

Cell a

9.0934

Cell b

9.0934

Cell c

3.9526

α Angle

90.00

β Angle

90.00

γ Angle

145.68

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
10.18	8.6885	29.5	(1,-1,0)
17.30	5.1272	16.1	(1,0,0)
20.44	4.3443	1.4	(2,-2,0)
22.49	3.9526	61.7	(0,0,1)
22.59	3.9365	7.2	(2,-1,0)
22.59	3.9365	7.2	(1,-2,0)
28.51	3.1304	25.8	(1,0,1)
28.51	3.1304	25.8	(0,1,1)
30.58	2.9236	41.0	(2,-2,1)
30.65	2.9171	3.7	(3,-2,0)
30.65	2.9171	3.7	(2,-3,0)
30.87	2.8962	5.6	(3,-3,0)
32.09	2.7892	100.0	(2,-1,1)
33.40	2.6831	20.6	(1,1,0)
35.00	2.5636	10.6	(2,0,0)
35.00	2.5636	10.6	(0,2,0)
38.35	2.3471	96.5	(3,-2,1)
38.35	2.3471	96.5	(2,-3,1)
38.54	2.3362	26.3	(3,-3,1)
39.48	2.2828	62.1	(3,-1,0)
39.48	2.2828	62.1	(1,-3,0)
40.02	2.2530	5.1	(4,-3,0)
40.02	2.2530	5.1	(3,-4,0)
40.64	2.2199	42.0	(1,1,1)

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Energy Properties

Formation Energy/atom

-0.87265

eV/atom

Energy/atom

-33.71100

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.7110

eV/atom

Volume/atom

16.75

Å³

c/a Ratio

0.4347

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Pt · 0.455

Element Family

5d-TM

Solute Fraction

0.545

Interstitial Fraction

0.091

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2407

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3150

J/mol·K

Ω Parameter

0.4890

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.212%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4175

smaller = more stable mixing

VEC

8.273

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.094

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8950

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxot

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249915

Reference Citation

The crystal structure and related material properties of Nd2Ni3PPt5 were obtained from the Materials Project database (MP-ID: mp-3249915, 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_Nd2Ni3PPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09334749
_cell_length_b   9.09334568
_cell_length_c   3.95261383
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.67816201
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Ni3PPt5
_chemical_formula_sum   'Nd2 Ni3 P1 Pt5'
_cell_volume   184.28433794
_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
  Nd  Nd0  1  0.61786927  0.36444420  0.50000000  1.0
  Nd  Nd1  1  0.36444420  0.61786927  0.50000000  1.0
  Ni  Ni2  1  0.19166339  0.78845152  0.50000000  1.0
  Ni  Ni3  1  0.78845152  0.19166339  0.50000000  1.0
  Ni  Ni4  1  0.00933148  0.00933148  0.50000000  1.0
  P  P5  1  0.22321786  0.22321786  0.00000000  1.0
  Pt  Pt6  1  0.11283105  0.88890162  0.00000000  1.0
  Pt  Pt7  1  0.88890162  0.11283105  0.00000000  1.0
  Pt  Pt8  1  0.48948430  0.98534053  0.00000000  1.0
  Pt  Pt9  1  0.98534053  0.48948430  0.00000000  1.0
  Pt  Pt10  1  0.64206278  0.64206278  0.00000000  1.0

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