Nd2Ni2PPt6

High-Entropy Materials HEA

MP-ID: mp-3252826 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd2Ni2PPt6

MP-ID

mp-3252826

Elements

Sites

Density

14.1205

g/cm³

Volume

189.02

Å³

Cell a

9.0991

Cell b

9.0991

Cell c

4.0485

α Angle

90.00

β Angle

90.00

γ Angle

145.67

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
17.28	5.1312	25.8	(1,0,0)
20.43	4.3470	6.4	(2,-2,0)
21.95	4.0485	21.0	(0,0,1)
22.57	3.9393	3.0	(2,-1,0)
24.25	3.6701	7.5	(1,-1,1)
28.07	3.1783	11.1	(1,0,1)
30.17	2.9626	11.2	(2,-2,1)
30.63	2.9190	1.4	(3,-2,0)
30.63	2.9190	1.4	(2,-3,0)
31.69	2.8233	100.0	(2,-1,1)
33.37	2.6852	19.4	(1,1,0)
34.97	2.5656	11.0	(2,0,0)
34.97	2.5656	11.0	(0,2,0)
38.00	2.3677	72.7	(3,-2,1)
38.00	2.3677	72.7	(2,-3,1)
38.19	2.3565	23.0	(3,-3,1)
39.44	2.2845	26.5	(3,-1,0)
39.44	2.2845	26.5	(1,-3,0)
40.30	2.2377	32.0	(1,1,1)
41.55	2.1735	50.5	(4,-4,0)
41.68	2.1671	6.5	(2,0,1)
41.68	2.1671	6.5	(0,2,1)
44.77	2.0243	60.2	(0,0,2)
45.60	1.9896	27.9	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.92606

eV/atom

Energy/atom

-37.35586

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.3559

eV/atom

Volume/atom

17.18

Å³

c/a Ratio

0.4449

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

0.4659

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.638%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4266

smaller = more stable mixing

VEC

8.273

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.288

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbws

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252826

Reference Citation

The crystal structure and related material properties of Nd2Ni2PPt6 were obtained from the Materials Project database (MP-ID: mp-3252826, 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_Nd2Ni2PPt6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09913581
_cell_length_b   9.09913482
_cell_length_c   4.04851233
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.67296007
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Ni2PPt6
_chemical_formula_sum   'Nd2 Ni2 P1 Pt6'
_cell_volume   189.02098231
_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  0.62309839  0.36822427  0.50000000  1.0
  Nd  Nd1  1  0.36822427  0.62309839  0.50000000  1.0
  Ni  Ni2  1  0.19557364  0.78996034  0.50000000  1.0
  Ni  Ni3  1  0.78996034  0.19557364  0.50000000  1.0
  P  P4  1  0.22362911  0.22362911  0.00000000  1.0
  Pt  Pt5  1  0.11354788  0.88534565  0.00000000  1.0
  Pt  Pt6  1  0.88534565  0.11354788  0.00000000  1.0
  Pt  Pt7  1  0.49118052  0.98813961  0.00000000  1.0
  Pt  Pt8  1  0.98813961  0.49118052  0.00000000  1.0
  Pt  Pt9  1  0.00098863  0.00098863  0.50000000  1.0
  Pt  Pt10  1  0.63390997  0.63390997  0.00000000  1.0

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