HfNi3P2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292287 · Space group: Pmmn (#59)
Basic Information
Formula
HfNi3P2
MP-ID
mp-3292287
Elements
3
Sites
36
Density
9.3783
g/cm³
Volume
442.50
ų
Cell a
3.6165
Å
Cell b
10.2293
Å
Cell c
11.9614
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.38 | 7.7741 | 6.2 | (0,1,1) |
| 18.87 | 4.7028 | 4.6 | (0,2,1) |
| 22.30 | 3.9872 | 3.5 | (0,0,3) |
| 22.88 | 3.8871 | 7.6 | (0,2,2) |
| 25.74 | 3.4617 | 8.3 | (1,0,1) |
| 26.14 | 3.4096 | 7.1 | (1,1,0) |
| 27.20 | 3.2791 | 4.4 | (0,3,1) |
| 27.20 | 3.2790 | 2.5 | (1,1,1) |
| 28.85 | 3.0947 | 2.6 | (1,0,2) |
| 29.88 | 2.9904 | 7.5 | (0,0,4) |
| 30.17 | 2.9622 | 9.9 | (0,3,2) |
| 31.16 | 2.8702 | 3.4 | (0,1,4) |
| 31.20 | 2.8668 | 7.2 | (1,2,1) |
| 34.61 | 2.5914 | 10.1 | (0,3,3) |
| 34.62 | 2.5913 | 8.4 | (1,1,3) |
| 35.91 | 2.5008 | 3.2 | (0,4,1) |
| 36.21 | 2.4809 | 1.8 | (1,3,0) |
| 37.01 | 2.4292 | 9.4 | (1,3,1) |
| 37.60 | 2.3923 | 3.1 | (0,0,5) |
| 37.92 | 2.3730 | 7.9 | (1,2,3) |
| 38.28 | 2.3514 | 5.3 | (0,4,2) |
| 38.65 | 2.3294 | 3.0 | (0,1,5) |
| 39.09 | 2.3046 | 37.8 | (1,0,4) |
| 39.32 | 2.2916 | 100.0 | (1,3,2) |
Energy Properties
Formation Energy/atom
-0.89575
eV/atom
Energy/atom
-17.41254
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.4125
eV/atom
Volume/atom
12.29
ų
c/a Ratio
3.3075
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0173
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
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
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.2515
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.083%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2968
smaller = more stable mixing
VEC
7.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-46.379
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.683
Family
Ni-based Alloy
Matrix Element
Ni · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292287
Reference Citation
The crystal structure and related material properties of HfNi3P2 were obtained from the Materials Project database (MP-ID: mp-3292287, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_HfNi3P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61644711
_cell_length_b 10.22925639
_cell_length_c 11.96144147
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNi3P2
_chemical_formula_sum 'Hf6 Ni18 P12'
_cell_volume 442.49635865
_cell_formula_units_Z 6
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 0.75183536 0.00000000 0.47333706 1.0
Hf Hf1 1 0.25183536 0.50000000 0.52666294 1.0
Hf Hf2 1 0.25177128 0.67809833 0.79411786 1.0
Hf Hf3 1 0.25177128 0.32190167 0.79411786 1.0
Hf Hf4 1 0.75177128 0.82190167 0.20588214 1.0
Hf Hf5 1 0.75177128 0.17809833 0.20588214 1.0
Ni Ni6 1 0.75147470 0.00000000 0.01491574 1.0
Ni Ni7 1 0.25147470 0.50000000 0.98508426 1.0
Ni Ni8 1 0.25196753 0.19867914 0.56755483 1.0
Ni Ni9 1 0.25196753 0.80132086 0.56755483 1.0
Ni Ni10 1 0.75196753 0.30132086 0.43244517 1.0
Ni Ni11 1 0.75196753 0.69867914 0.43244517 1.0
Ni Ni12 1 0.25207030 0.62445497 0.29276392 1.0
Ni Ni13 1 0.25207030 0.37554503 0.29276392 1.0
Ni Ni14 1 0.75207030 0.87554503 0.70723608 1.0
Ni Ni15 1 0.75207030 0.12445497 0.70723608 1.0
Ni Ni16 1 0.25184292 0.16910018 0.00492747 1.0
Ni Ni17 1 0.25184292 0.83089982 0.00492747 1.0
Ni Ni18 1 0.75184292 0.33089982 0.99507253 1.0
Ni Ni19 1 0.75184292 0.66910018 0.99507253 1.0
Ni Ni20 1 0.25174974 0.00000000 0.83556609 1.0
Ni Ni21 1 0.75174974 0.50000000 0.16443391 1.0
Ni Ni22 1 0.25199527 0.00000000 0.29958094 1.0
Ni Ni23 1 0.75199527 0.50000000 0.70041906 1.0
P P24 1 0.25184022 0.18362914 0.38326741 1.0
P P25 1 0.25184022 0.81637086 0.38326741 1.0
P P26 1 0.75184022 0.31637086 0.61673259 1.0
P P27 1 0.75184022 0.68362914 0.61673259 1.0
P P28 1 0.25164025 0.00000000 0.12274150 1.0
P P29 1 0.75164025 0.50000000 0.87725850 1.0
P P30 1 0.25166061 0.65512156 0.11277867 1.0
P P31 1 0.25166061 0.34487844 0.11277867 1.0
P P32 1 0.75166061 0.84487844 0.88722133 1.0
P P33 1 0.75166061 0.15512156 0.88722133 1.0
P P34 1 0.25180296 0.00000000 0.64803843 1.0
P P35 1 0.75180296 0.50000000 0.35196157 1.0
