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
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 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) |
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.
-
GPa
Ductility
Brittle
Anisotropy
-20.126
Lame λ
161.433
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400
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
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
3D Crystal Structure Rendering
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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
