Ni2PPt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202064 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Ni2PPt

MP-ID

mp-3202064

Elements

Sites

Density

11.9929

g/cm³

Volume

95.11

Å³

Cell a

4.4768

Cell b

4.4768

Cell c

6.6162

α Angle

90.00

β Angle

90.00

γ Angle

134.17

Space Group

Cmcm

Point Group

mmm

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
21.55	4.1236	12.4	(1,-1,0)
25.45	3.4995	12.3	(1,-1,1)
26.95	3.3081	16.4	(0,0,2)
27.78	3.2110	22.3	(1,0,0)
30.96	2.8887	7.1	(1,0,1)
30.96	2.8887	7.1	(0,1,1)
34.77	2.5804	25.2	(1,-1,2)
39.10	2.3041	100.0	(1,0,2)
41.85	2.1586	16.2	(2,-1,0)
41.85	2.1586	16.2	(1,-2,0)
44.13	2.0522	25.3	(2,-1,1)
44.13	2.0521	25.3	(1,-2,1)
46.11	1.9684	25.6	(2,-2,1)
46.71	1.9447	24.5	(1,-1,3)
50.18	1.8179	2.3	(1,0,3)
52.28	1.7498	8.6	(2,-2,2)
52.50	1.7430	21.8	(1,1,0)
55.56	1.6541	9.1	(0,0,4)
57.39	1.6055	1.1	(2,0,0)
57.39	1.6055	1.1	(0,2,0)
59.22	1.5602	1.4	(2,0,1)
59.22	1.5602	1.4	(0,2,1)
59.97	1.5426	5.6	(2,-1,3)
59.97	1.5426	5.6	(1,-2,3)

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Energy Properties

Formation Energy/atom

-0.44281

eV/atom

Energy/atom

-21.55612

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5561

eV/atom

Volume/atom

11.89

Å³

c/a Ratio

1.4779

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

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.8541

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.254%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1656

smaller = more stable mixing

VEC

8.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.711

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Related Tasks

Related computation task IDs (1)

aaahaeui

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202064

Reference Citation

The crystal structure and related material properties of Ni2PPt were obtained from the Materials Project database (MP-ID: mp-3202064, 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_Ni2PPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47682393
_cell_length_b   4.47682315
_cell_length_c   6.61619874
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   134.17314102
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2PPt
_chemical_formula_sum   'Ni4 P2 Pt2'
_cell_volume   95.10676052
_cell_formula_units_Z   2
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
  Ni  Ni0  1  0.85279356  0.14720644  0.05511750  1.0
  Ni  Ni1  1  0.14720644  0.85279356  0.94488250  1.0
  Ni  Ni2  1  0.14720644  0.85279356  0.55511750  1.0
  Ni  Ni3  1  0.85279356  0.14720644  0.44488250  1.0
  P  P4  1  0.26476716  0.73523284  0.25000000  1.0
  P  P5  1  0.73523284  0.26476716  0.75000000  1.0
  Pt  Pt6  1  0.55320364  0.44679636  0.25000000  1.0
  Pt  Pt7  1  0.44679636  0.55320364  0.75000000  1.0

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