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Hf2NiP

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5918 · Space group: P2_1/m (#11)

Basic Information

Formula
Hf2NiP
MP-ID
mp-5918
Elements
3
Sites
8
Density
11.5883
g/cm³
Volume
128.00
ų
Cell a
3.5665
Å
Cell b
5.1479
Å
Cell c
7.4748
Å
α Angle
111.14
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.27 4.8561 1.9 (0,1,-1)
18.48 4.8016 2.0 (0,1,0)
25.55 3.4860 18.7 (0,0,2)
25.60 3.4799 17.6 (0,1,-2)
26.05 3.4202 1.0 (0,1,1)
28.10 3.1752 1.6 (1,0,1)
31.24 2.8631 93.4 (1,1,0)
36.03 2.4929 100.0 (1,0,2)
36.06 2.4907 92.4 (1,1,-2)
36.93 2.4343 48.9 (0,1,2)
37.02 2.4281 51.6 (0,2,-2)
37.46 2.4008 46.8 (0,2,0)
44.62 2.0306 1.2 (1,1,-3)
45.09 2.0106 26.3 (1,1,2)
45.18 2.0071 26.1 (1,2,-2)
45.55 1.9916 33.4 (1,2,0)
48.73 1.8687 39.3 (0,1,-4)
51.23 1.7832 34.1 (2,0,0)
57.59 1.6005 3.1 (0,3,0)
58.10 1.5876 4.4 (2,0,2)
58.13 1.5870 4.1 (2,1,-2)
58.98 1.5660 15.4 (1,0,4)
59.07 1.5638 17.0 (1,2,-4)
59.99 1.5420 17.7 (1,2,2)
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Energy Properties

Formation Energy/atom
-1.04264
eV/atom
Energy/atom
-28.86429
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.8643
eV/atom
Volume/atom
16.00
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
180.029
GPa
GVRH
94.851
GPa
Young's Modulus E
242.045
GPa
Poisson Ratio ν
0.276
Pugh Ratio K/G
1.898
Vickers Hardness Est.
10.552
GPa
Ductility
Brittle
Anisotropy
0.200
Lame λ
116.795
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.250

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
0.2704
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.634%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3878
smaller = more stable mixing
VEC
5.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-56.397
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
Interstitial Alloy
Matrix Element
Hf · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2000
Homogeneous Poisson ν
0.2760
Debye Temperature
376.3
K
Sound Velocity
3,186.1
m/s
Homogeneity
0.2760

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5918
Reference Citation

The crystal structure and related material properties of Hf2NiP were obtained from the Materials Project database (MP-ID: mp-5918, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Hf2NiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56648881
_cell_length_b   5.14785014
_cell_length_c   7.47480438
_cell_angle_alpha   111.13533076
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiP
_chemical_formula_sum   'Hf4 Ni2 P2'
_cell_volume   128.00389231
_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
  Hf  Hf0  1  0.75000000  0.20702822  0.42860227  1.0
  Hf  Hf1  1  0.25000000  0.79297178  0.57139773  1.0
  Hf  Hf2  1  0.25000000  0.78861438  0.07454459  1.0
  Hf  Hf3  1  0.75000000  0.21138562  0.92545541  1.0
  Ni  Ni4  1  0.75000000  0.64737997  0.29274687  1.0
  Ni  Ni5  1  0.25000000  0.35262003  0.70725313  1.0
  P  P6  1  0.25000000  0.34953439  0.20951835  1.0
  P  P7  1  0.75000000  0.65046561  0.79048165  1.0
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