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Zr(NiP)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10259 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr(NiP)2
MP-ID
mp-10259
Elements
3
Sites
5
Density
6.8505
g/cm³
Volume
65.58
ų
Cell a
3.7026
Å
Cell b
3.7026
Å
Cell c
5.4534
Å
α Angle
109.85
°
β Angle
109.85
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 19)
2θd (Å)Ihkl
18.55 4.7838 3.2 (0,0,1)
25.80 3.4531 12.6 (1,0,-1)
37.21 2.4164 37.3 (1,0,-2)
37.61 2.3919 14.5 (0,0,2)
39.23 2.2967 100.0 (1,1,-2)
49.22 1.8513 38.6 (2,0,-1)
51.77 1.7659 7.3 (1,1,-3)
53.94 1.6999 15.1 (1,0,-3)
56.39 1.6316 3.1 (2,1,-2)
63.28 1.4696 14.8 (2,1,-3)
63.55 1.4640 11.5 (2,0,-3)
68.95 1.3619 14.1 (1,1,-4)
72.16 1.3091 11.6 (2,2,-2)
73.92 1.2822 1.2 (1,0,-4)
76.00 1.2521 10.7 (2,1,-4)
80.27 1.1959 4.2 (0,0,4)
84.10 1.1510 3.4 (3,0,-3)
84.34 1.1483 4.8 (2,2,-4)
85.35 1.1373 18.9 (3,1,-3)
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Energy Properties

Formation Energy/atom
-0.83959
eV/atom
Energy/atom
-7.02738
eV/atom
Energy above Hull
0.0923
eV/atom
Uncorrected Energy
-7.0274
eV/atom
Volume/atom
13.12
ų
c/a Ratio
1.4728

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
171.208
GPa
GVRH
14.663
GPa
Young's Modulus E
42.768
GPa
Poisson Ratio ν
0.458
Pugh Ratio K/G
11.676
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
-20.126
Lame λ
161.433
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.1955
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.573%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3140
smaller = more stable mixing
VEC
6.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-55.801
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.571
Family
Ni-rich Multi-Component
Matrix Element
Ni · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-20.1260
Homogeneous Poisson ν
0.4580
Debye Temperature
210.6
K
Sound Velocity
1,668.8
m/s
Homogeneity
0.4580

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10259
Reference Citation

The crystal structure and related material properties of Zr(NiP)2 were obtained from the Materials Project database (MP-ID: mp-10259, 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_Zr(NiP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70263000
_cell_length_b   3.70263000
_cell_length_c   5.45336150
_cell_angle_alpha   109.84528360
_cell_angle_beta   109.84528360
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(NiP)2
_chemical_formula_sum   'Zr1 Ni2 P2'
_cell_volume   65.58289128
_cell_formula_units_Z   1
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
  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.75000000  0.25000000  0.50000000  1.0
  Ni  Ni2  1  0.25000000  0.75000000  0.50000000  1.0
  P  P3  1  0.61774100  0.61774100  0.23548200  1.0
  P  P4  1  0.38225900  0.38225900  0.76451800  1.0
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