Hf2Ni3AsP2

High-Entropy Materials HEA

MP-ID: mp-3294985 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Hf2Ni3AsP2

MP-ID

mp-3294985

Elements

Sites

Density

9.8773

g/cm³

Volume

450.51

Å³

Cell a

3.6159

Cell b

10.1213

Cell c

12.3098

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
11.32	7.8180	1.2	(0,1,1)
18.96	4.6805	14.9	(0,2,1)
22.75	3.9090	32.6	(0,2,2)
23.39	3.8026	17.8	(0,1,3)
26.17	3.4051	33.7	(1,1,0)
27.17	3.2819	8.3	(1,1,1)
27.41	3.2538	24.5	(0,3,1)
28.63	3.1177	40.3	(1,0,2)
29.02	3.0774	20.7	(0,0,4)
29.99	2.9795	6.5	(1,1,2)
30.21	2.9585	1.8	(0,3,2)
30.36	2.9444	5.9	(0,1,4)
31.26	2.8615	35.3	(1,2,1)
33.77	2.6544	10.3	(1,2,2)
34.10	2.6294	2.2	(0,2,4)
34.22	2.6204	42.0	(1,1,3)
34.41	2.6060	21.5	(0,3,3)
35.48	2.5303	5.8	(0,4,0)
36.24	2.4785	58.3	(0,4,1)
36.42	2.4668	14.8	(1,3,0)
37.17	2.4187	1.8	(1,3,1)
37.60	2.3922	9.3	(0,1,5)
37.62	2.3910	100.0	(1,2,3)
38.41	2.3436	53.5	(1,0,4)

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Energy Properties

Formation Energy/atom

-0.96906

eV/atom

Energy/atom

-20.83902

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8390

eV/atom

Volume/atom

14.08

Å³

c/a Ratio

3.4043

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0066

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.375

Element Family

3d-TM

Solute Fraction

0.625

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

0.3998

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.567%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3455

smaller = more stable mixing

VEC

6.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.927

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmgf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294985

Reference Citation

The crystal structure and related material properties of Hf2Ni3AsP2 were obtained from the Materials Project database (MP-ID: mp-3294985, 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_Hf2Ni3AsP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61590368
_cell_length_b   10.12127161
_cell_length_c   12.30976969
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Ni3AsP2
_chemical_formula_sum   'Hf8 Ni12 As4 P8'
_cell_volume   450.50732890
_cell_formula_units_Z   4
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
  Hf  Hf0  1  0.25000000  0.32410676  0.99778605  1.0
  Hf  Hf1  1  0.25000000  0.17589324  0.49778605  1.0
  Hf  Hf2  1  0.75000000  0.67589324  0.00221395  1.0
  Hf  Hf3  1  0.75000000  0.82410676  0.50221395  1.0
  Hf  Hf4  1  0.25000000  0.42946132  0.70499106  1.0
  Hf  Hf5  1  0.25000000  0.07053868  0.20499106  1.0
  Hf  Hf6  1  0.75000000  0.57053868  0.29500894  1.0
  Hf  Hf7  1  0.75000000  0.92946132  0.79500894  1.0
  Ni  Ni8  1  0.25000000  0.90740502  0.98146836  1.0
  Ni  Ni9  1  0.25000000  0.59259498  0.48146836  1.0
  Ni  Ni10  1  0.75000000  0.09259498  0.01853164  1.0
  Ni  Ni11  1  0.75000000  0.40740502  0.51853164  1.0
  Ni  Ni12  1  0.25000000  0.14464370  0.71668266  1.0
  Ni  Ni13  1  0.25000000  0.35535630  0.21668266  1.0
  Ni  Ni14  1  0.75000000  0.85535630  0.28331734  1.0
  Ni  Ni15  1  0.75000000  0.64464370  0.78331734  1.0
  Ni  Ni16  1  0.25000000  0.78502939  0.16238760  1.0
  Ni  Ni17  1  0.25000000  0.71497061  0.66238760  1.0
  Ni  Ni18  1  0.75000000  0.21497061  0.83761240  1.0
  Ni  Ni19  1  0.75000000  0.28502939  0.33761240  1.0
  As  As20  1  0.25000000  0.55404670  0.12525280  1.0
  As  As21  1  0.25000000  0.94595330  0.62525280  1.0
  As  As22  1  0.75000000  0.44595330  0.87474720  1.0
  As  As23  1  0.75000000  0.05404670  0.37474720  1.0
  P  P24  1  0.25000000  0.10068578  0.89725199  1.0
  P  P25  1  0.25000000  0.39931422  0.39725199  1.0
  P  P26  1  0.75000000  0.89931422  0.10274801  1.0
  P  P27  1  0.75000000  0.60068578  0.60274801  1.0
  P  P28  1  0.25000000  0.74238137  0.85374645  1.0
  P  P29  1  0.25000000  0.75761863  0.35374645  1.0
  P  P30  1  0.75000000  0.25761863  0.14625355  1.0
  P  P31  1  0.75000000  0.24238137  0.64625355  1.0

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