Ni3PtW

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203059 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ni3PtW

MP-ID

mp-3203059

Elements

Sites

Density

14.8267

g/cm³

Volume

62.16

Å³

Cell a

4.5883

Cell b

4.5883

Cell c

4.4559

α Angle

99.83

β Angle

98.63

γ Angle

133.51

Space Group

Point Group

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
21.07	4.2155	4.1	(1,-1,0)
21.83	4.0710	28.5	(0,0,1)
28.94	3.0856	34.7	(1,0,0)
29.04	3.0751	2.5	(0,1,0)
29.04	3.0751	2.5	(1,0,-1)
30.33	2.9466	3.2	(1,-1,1)
30.72	2.9105	15.6	(1,-1,-1)
42.08	2.1474	11.4	(2,-1,0)
42.30	2.1368	100.0	(1,-2,0)
42.90	2.1082	48.1	(1,0,1)
42.90	2.1082	48.1	(0,1,-2)
42.91	2.1078	6.1	(2,-2,0)
48.38	1.8813	33.6	(2,-2,1)
49.49	1.8419	4.9	(1,-1,2)
50.00	1.8242	30.5	(1,-1,-2)
50.39	1.8109	30.0	(1,1,-1)
53.58	1.7103	5.6	(1,-2,-1)
55.54	1.6546	2.6	(1,1,0)
55.54	1.6546	2.6	(1,1,-2)
60.18	1.5376	2.5	(0,2,0)
60.18	1.5376	2.5	(2,0,-2)
63.10	1.4733	1.5	(2,-2,2)
63.48	1.4655	1.4	(1,0,2)
63.48	1.4655	1.4	(0,1,-3)

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Energy Properties

Formation Energy/atom

-0.14167

eV/atom

Energy/atom

-27.90180

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.9018

eV/atom

Volume/atom

12.43

Å³

c/a Ratio

0.9711

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 · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

1.6861

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.653%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2024

smaller = more stable mixing

VEC

9.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.233

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.739

Family

Ni-based Alloy

Matrix Element

Ni · 0.600

Related Tasks

Related computation task IDs (1)

aaahaggp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203059

Reference Citation

The crystal structure and related material properties of Ni3PtW were obtained from the Materials Project database (MP-ID: mp-3203059, 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_Ni3PtW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58832262
_cell_length_b   4.58832242
_cell_length_c   4.45585045
_cell_angle_alpha   99.83210178
_cell_angle_beta   98.62859989
_cell_angle_gamma   133.50920519
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3PtW
_chemical_formula_sum   'Ni3 Pt1 W1'
_cell_volume   62.15871408
_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
  Ni  Ni0  1  0.60664382  0.79129460  0.39793742  1.0
  Ni  Ni1  1  0.39297842  0.19839017  0.59136859  1.0
  Ni  Ni2  1  0.79667878  0.40800395  0.20468173  1.0
  Pt  Pt3  1  0.19825822  0.60039858  0.79865780  1.0
  W  W4  1  0.00544075  0.00191270  0.00735446  1.0

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