ZrNiP2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078514 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

ZrNiP2

MP-ID

mp-1078514

Elements

Sites

Density

6.0881

g/cm³

Volume

115.57

Å³

Cell a

3.5931

Cell b

3.5931

Cell c

8.9521

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
9.88	8.9521	31.5	(0,0,1)
26.73	3.3345	36.8	(1,0,1)
29.94	2.9840	2.2	(0,0,3)
31.94	2.8020	13.9	(1,0,2)
35.33	2.5407	1.5	(1,1,0)
36.77	2.4442	3.0	(1,1,1)
39.25	2.2956	26.0	(1,0,3)
40.30	2.2380	16.1	(0,0,4)
40.84	2.2095	100.0	(1,1,2)
46.97	1.9345	1.6	(1,1,3)
47.89	1.8997	6.5	(1,0,4)
50.82	1.7965	31.9	(2,0,0)
51.91	1.7614	2.1	(2,0,1)
54.65	1.6794	1.3	(1,1,4)
57.51	1.6025	10.3	(1,0,5)
58.34	1.5816	8.2	(2,1,1)
60.12	1.5391	1.2	(2,0,3)
61.29	1.5124	3.9	(2,1,2)
63.57	1.4635	4.9	(1,1,5)
66.04	1.4148	10.7	(2,1,3)
66.77	1.4010	13.5	(2,0,4)
68.04	1.3779	1.3	(1,0,6)
72.40	1.3053	3.7	(2,1,4)
73.63	1.2866	7.9	(1,1,6)

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Energy Properties

Formation Energy/atom

-0.94123

eV/atom

Energy/atom

-7.23092

eV/atom

Energy above Hull

0.0053

eV/atom

Uncorrected Energy

-14.1949

eV/atom

Volume/atom

14.45

Å³

c/a Ratio

2.4915

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

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

0.1619

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.226%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3511

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-59.939

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.505

Family

Interstitial Alloy

Matrix Element

P · 0.500

Related Tasks

Related computation task IDs (5)

aaadmmmj aaadsnsx aaaelrag aaaeqznf aaafsbfn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078514

Reference Citation

The crystal structure and related material properties of ZrNiP2 were obtained from the Materials Project database (MP-ID: mp-1078514, 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…

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Raw CIF Data

# generated using pymatgen
data_ZrNiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59305445
_cell_length_b   3.59305445
_cell_length_c   8.95212443
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNiP2
_chemical_formula_sum   'Zr2 Ni2 P4'
_cell_volume   115.57228699
_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
  Zr  Zr0  1  -0.00000000  0.50000000  0.76963251  1.0
  Zr  Zr1  1  0.50000000  0.00000000  0.23036749  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.50000000  1.0
  P  P4  1  0.50000000  0.50000000  -0.00000000  1.0
  P  P5  1  -0.00000000  -0.00000000  0.00000000  1.0
  P  P6  1  -0.00000000  0.50000000  0.34685064  1.0
  P  P7  1  0.50000000  -0.00000000  0.65314936  1.0

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