Nd2Cu5Ni3Pt2

High-Entropy Materials HEA

MP-ID: mp-3294811 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Nd2Cu5Ni3Pt2

MP-ID

mp-3294811

Elements

Sites

Density

10.7229

g/cm³

Volume

181.57

Å³

Cell a

4.0055

Cell b

5.2354

Cell c

8.6772

α Angle

93.78

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

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
19.26	4.6094	19.0	(0,1,-1)
20.43	4.3479	14.5	(0,1,1)
20.52	4.3291	15.2	(0,0,2)
22.19	4.0055	1.8	(1,0,0)
30.34	2.9459	82.7	(1,1,1)
30.40	2.9401	76.3	(1,0,2)
34.33	2.6120	3.0	(0,2,0)
34.50	2.5998	2.8	(0,1,-3)
36.55	2.4585	37.1	(0,1,3)
39.08	2.3047	52.2	(0,2,-2)
41.26	2.1879	98.4	(1,2,0)
41.40	2.1807	100.0	(1,1,-3)
41.54	2.1739	31.0	(0,2,2)
41.73	2.1646	32.4	(0,0,4)
43.18	2.0953	19.4	(1,1,3)
45.28	2.0027	63.4	(2,0,0)
45.40	1.9976	13.9	(1,2,-2)
47.59	1.9107	22.2	(1,2,2)
47.76	1.9043	20.2	(1,0,4)
49.63	1.8368	3.8	(2,1,-1)
50.15	1.8190	2.8	(2,1,1)
50.19	1.8177	2.9	(2,0,2)
52.95	1.7294	2.9	(0,3,-1)
53.14	1.7234	2.6	(0,2,-4)

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Energy Properties

Formation Energy/atom

-0.44733

eV/atom

Energy/atom

-21.44655

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.4466

eV/atom

Volume/atom

15.13

Å³

c/a Ratio

2.1663

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.417

Element Family

3d-TM

Solute Fraction

0.583

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3086

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8797

J/mol·K

Ω Parameter

0.7666

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.486%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3416

smaller = more stable mixing

VEC

9.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.056

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9440

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294811

Reference Citation

The crystal structure and related material properties of Nd2Cu5Ni3Pt2 were obtained from the Materials Project database (MP-ID: mp-3294811, 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_Nd2Cu5Ni3Pt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00545053
_cell_length_b   5.23542525
_cell_length_c   8.67715394
_cell_angle_alpha   93.78164784
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Cu5Ni3Pt2
_chemical_formula_sum   'Nd2 Cu5 Ni3 Pt2'
_cell_volume   181.56577757
_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  0.00000000  0.50000000  0.00000000  1.0
  Nd  Nd1  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.00000000  0.47735411  0.33698642  1.0
  Cu  Cu3  1  0.00000000  0.97589199  0.83985282  1.0
  Cu  Cu4  1  0.00000000  0.02410801  0.16014718  1.0
  Cu  Cu5  1  0.00000000  0.52264589  0.66301358  1.0
  Cu  Cu6  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni7  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni8  1  0.50000000  0.25141311  0.24727065  1.0
  Ni  Ni9  1  0.50000000  0.74858689  0.75272935  1.0
  Pt  Pt10  1  0.50000000  0.75292103  0.24891065  1.0
  Pt  Pt11  1  0.50000000  0.24707897  0.75108935  1.0

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