NiP2W

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1086669 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NiP2W

MP-ID

mp-1086669

Elements

Sites

Density

9.4061

g/cm³

Volume

107.51

Å³

Cell a

3.3328

Cell b

3.3328

Cell c

11.1756

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 20)

2θ	d (Å)	I	hkl
15.86	5.5878	32.7	(0,0,0,2)
30.98	2.8863	86.8	(1,0,-1,0)
32.03	2.7946	4.2	(1,0,-1,1)
32.03	2.7939	20.1	(0,0,0,4)
34.99	2.5644	39.2	(1,0,-1,2)
39.50	2.2816	3.8	(1,0,-1,3)
45.17	2.0075	100.0	(1,0,-1,4)
48.90	1.8626	3.7	(0,0,0,6)
55.11	1.6664	34.0	(2,-1,-1,0)
57.73	1.5969	7.9	(2,-1,-1,2)
59.02	1.5650	6.9	(1,0,-1,6)
64.58	1.4432	10.6	(2,0,-2,0)
65.19	1.4312	16.0	(2,-1,-1,4)
66.97	1.3973	6.5	(2,0,-2,2)
66.99	1.3970	5.8	(0,0,0,8)
73.92	1.2822	22.8	(2,0,-2,4)
75.63	1.2574	14.0	(1,0,-1,8)
76.74	1.2419	6.2	(2,-1,-1,6)
85.03	1.1408	2.7	(2,0,-2,6)
89.93	1.0909	8.9	(3,-1,-2,0)

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Energy Properties

Formation Energy/atom

-0.48356

eV/atom

Energy/atom

-20.82198

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8220

eV/atom

Volume/atom

13.44

Å³

c/a Ratio

3.3532

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

P · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

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

1.4406

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.927%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1615

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.087

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Interstitial Alloy

Matrix Element

P · 0.500

Related Tasks

Related computation task IDs (5)

aaadmvkw aaadrcxl aaaemtqz aaaeupxv aaafwyci

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1086669

Reference Citation

The crystal structure and related material properties of NiP2W were obtained from the Materials Project database (MP-ID: mp-1086669, 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_NiP2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33283418
_cell_length_b   3.33283418
_cell_length_c   11.17561597
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000006
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiP2W
_chemical_formula_sum   'Ni2 P4 W2'
_cell_volume   107.50521076
_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  -0.00000000  -0.00000000  0.50000000  1.0
  Ni  Ni1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  P  P2  1  0.33333300  0.66666700  0.38735452  1.0
  P  P3  1  0.66666700  0.33333300  0.61264548  1.0
  P  P4  1  0.66666700  0.33333300  0.88735452  1.0
  P  P5  1  0.33333300  0.66666700  0.11264548  1.0
  W  W6  1  -0.00000000  0.00000000  0.25000000  1.0
  W  W7  1  0.00000000  -0.00000000  0.75000000  1.0

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