NiPW

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079407 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

NiPW

MP-ID

mp-1079407

Elements

Sites

Density

12.2036

g/cm³

Volume

111.65

Å³

Cell a

5.8352

Cell b

5.8352

Cell c

3.7862

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
17.55	5.0534	6.1	(1,0,-1,0)
23.50	3.7862	22.5	(0,0,0,1)
29.48	3.0301	13.6	(1,0,-1,1)
30.64	2.9176	30.1	(2,-1,-1,0)
35.53	2.5267	20.4	(2,0,-2,0)
38.97	2.3111	100.0	(2,-1,-1,1)
43.04	2.1017	66.1	(2,0,-2,1)
47.61	1.9100	22.2	(3,-1,-2,0)
47.61	1.9100	11.1	(3,-2,-1,0)
48.06	1.8931	23.8	(0,0,0,2)
53.75	1.7053	5.7	(3,-1,-2,1)
54.47	1.6845	9.0	(3,0,-3,0)
58.08	1.5881	10.7	(2,-1,-1,2)
61.17	1.5150	8.9	(2,0,-2,2)
63.80	1.4588	1.0	(4,-2,-2,0)
66.74	1.4016	17.5	(4,-1,-3,0)
68.99	1.3613	1.0	(2,2,-4,1)
68.99	1.3613	2.1	(4,-2,-2,1)
69.97	1.3446	6.9	(2,1,-3,2)
69.97	1.3446	13.7	(3,-1,-2,2)
71.82	1.3144	31.0	(4,-1,-3,1)
75.30	1.2621	1.1	(0,0,0,3)
75.56	1.2584	4.5	(3,0,-3,2)
75.56	1.2584	2.3	(3,-3,0,2)

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Energy Properties

Formation Energy/atom

-0.35750

eV/atom

Energy/atom

-24.47469

eV/atom

Energy above Hull

0.0206

eV/atom

Uncorrected Energy

-8.4014

eV/atom

Volume/atom

12.41

Å³

c/a Ratio

0.6489

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0289

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.7734

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.524%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1855

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.855

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.581

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.333

Related Tasks

Related computation task IDs (5)

aaadcozz aaadmmtq aaadsoxr aaaeuqqg aaafxhfh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079407

Reference Citation

The crystal structure and related material properties of NiPW were obtained from the Materials Project database (MP-ID: mp-1079407, 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_NiPW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83520768
_cell_length_b   5.83520768
_cell_length_c   3.78622600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999642
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPW
_chemical_formula_sum   'Ni3 P3 W3'
_cell_volume   111.64770920
_cell_formula_units_Z   3
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  0.74655100  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.00000000  0.74655100  0.00000000  1.0
  Ni  Ni2  1  0.25344900  0.25344900  0.00000000  1.0
  P  P3  1  0.33333300  0.66666700  0.00000000  1.0
  P  P4  1  0.66666700  0.33333300  0.00000000  1.0
  P  P5  1  0.00000000  0.00000000  0.50000000  1.0
  W  W6  1  0.41470500  0.00000000  0.50000000  1.0
  W  W7  1  0.00000000  0.41470500  0.50000000  1.0
  W  W8  1  0.58529500  0.58529500  0.50000000  1.0

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