Nd2Cu2PPt6

High-Entropy Materials HEA

MP-ID: mp-3246512 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd2Cu2PPt6

MP-ID

mp-3246512

Elements

Sites

Density

13.9993

g/cm³

Volume

191.81

Å³

Cell a

9.1387

Cell b

9.1387

Cell c

4.0478

α Angle

90.00

β Angle

90.00

γ Angle

145.43

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
17.10	5.1852	33.4	(1,0,0)
20.35	4.3630	8.2	(2,-2,0)
21.96	4.0478	25.5	(0,0,1)
22.40	3.9696	4.3	(2,-1,0)
24.24	3.6719	10.4	(1,-1,1)
27.96	3.1907	15.1	(1,0,1)
30.12	2.9674	14.4	(2,-2,1)
30.44	2.9362	2.5	(3,-2,0)
30.44	2.9362	2.5	(2,-3,0)
30.74	2.9087	1.1	(3,-3,0)
31.57	2.8342	58.1	(2,-1,1)
31.57	2.8342	58.1	(1,-2,1)
32.99	2.7152	25.3	(1,1,0)
34.60	2.5926	28.8	(2,0,0)
37.85	2.3767	100.0	(3,-2,1)
37.85	2.3767	100.0	(2,-3,1)
38.10	2.3621	25.9	(3,-3,1)
39.07	2.3053	34.8	(3,-1,0)
39.07	2.3053	34.8	(1,-3,0)
39.78	2.2658	1.7	(4,-3,0)
39.98	2.2549	43.4	(1,1,1)
41.36	2.1832	15.3	(2,0,1)
41.39	2.1815	62.9	(4,-4,0)
44.78	2.0239	76.8	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.92824

eV/atom

Energy/atom

-37.15170

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.1517

eV/atom

Volume/atom

17.44

Å³

c/a Ratio

0.4429

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

Pt · 0.545

Element Family

5d-TM

Solute Fraction

0.455

Interstitial Fraction

0.091

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7151

J/mol·K

Ω Parameter

0.4118

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.178%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4270

smaller = more stable mixing

VEC

8.455

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.329

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsnw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246512

Reference Citation

The crystal structure and related material properties of Nd2Cu2PPt6 were obtained from the Materials Project database (MP-ID: mp-3246512, 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_Nd2Cu2PPt6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.13870749
_cell_length_b   9.13870633
_cell_length_c   4.04776859
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.43152191
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Cu2PPt6
_chemical_formula_sum   'Nd2 Cu2 P1 Pt6'
_cell_volume   191.80833045
_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  0.61733766  0.37096038  0.50000000  1.0
  Nd  Nd1  1  0.37096038  0.61733766  0.50000000  1.0
  Cu  Cu2  1  0.19348750  0.78995695  0.50000000  1.0
  Cu  Cu3  1  0.78995695  0.19348750  0.50000000  1.0
  P  P4  1  0.22666082  0.22666082  0.00000000  1.0
  Pt  Pt5  1  0.11360522  0.88646133  0.00000000  1.0
  Pt  Pt6  1  0.88646133  0.11360522  0.00000000  1.0
  Pt  Pt7  1  0.49076715  0.98677368  0.00000000  1.0
  Pt  Pt8  1  0.98677368  0.49076715  0.00000000  1.0
  Pt  Pt9  1  0.00101342  0.00101342  0.50000000  1.0
  Pt  Pt10  1  0.63657289  0.63657289  0.00000000  1.0

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