Zr2NiP2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079999 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Zr2NiP2

MP-ID

mp-1079999

Elements

Sites

Density

6.2787

g/cm³

Volume

160.32

Å³

Cell a

3.7570

Cell b

3.7570

Cell c

13.1151

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.50	6.5576	8.0	(0,0,0,2)
27.20	3.2788	3.3	(0,0,0,4)
28.26	3.1579	17.2	(1,-1,0,1)
28.26	3.1579	34.3	(1,0,-1,1)
30.67	2.9146	3.2	(1,-1,0,2)
30.67	2.9146	6.3	(1,0,-1,2)
34.36	2.6101	50.0	(1,-1,0,3)
34.36	2.6101	100.0	(1,0,-1,3)
39.00	2.3095	34.6	(1,-1,0,4)
39.00	2.3095	69.2	(1,0,-1,4)
41.30	2.1859	14.3	(0,0,0,6)
44.36	2.0421	4.9	(1,-1,0,5)
44.36	2.0421	9.7	(1,0,-1,5)
48.46	1.8785	63.0	(2,-1,-1,0)
48.46	1.8785	31.5	(1,1,-2,0)
50.29	1.8144	1.0	(1,0,-1,6)
50.54	1.8059	1.0	(2,-1,-1,2)
56.10	1.6394	14.0	(0,0,0,8)
56.46	1.6299	2.1	(2,-1,-1,4)
56.46	1.6299	1.0	(1,1,-2,4)
56.69	1.6236	7.3	(1,-1,0,7)
56.69	1.6236	14.6	(1,0,-1,7)
57.05	1.6145	2.4	(2,-2,0,1)
57.05	1.6145	4.7	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-1.28362

eV/atom

Energy/atom

-8.02492

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.5057

eV/atom

Volume/atom

16.03

Å³

c/a Ratio

3.4909

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

Zr · 0.400

Element Family

4d-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

0.1730

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.161%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3893

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-67.122

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.633

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.400

Related Tasks

Related computation task IDs (5)

aaadndnw aaadsqzz aaaemews aaaeubzc aaafivti

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079999

Reference Citation

The crystal structure and related material properties of Zr2NiP2 were obtained from the Materials Project database (MP-ID: mp-1079999, 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_Zr2NiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75697710
_cell_length_b   3.75697710
_cell_length_c   13.11513916
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002610
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiP2
_chemical_formula_sum   'Zr4 Ni2 P4'
_cell_volume   160.31734683
_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  0.33333300  0.66666700  0.39002099  1.0
  Zr  Zr1  1  0.66666700  0.33333300  0.60997901  1.0
  Zr  Zr2  1  0.66666700  0.33333300  0.89002099  1.0
  Zr  Zr3  1  0.33333300  0.66666700  0.10997901  1.0
  Ni  Ni4  1  0.00000000  0.00000000  0.25000000  1.0
  Ni  Ni5  1  -0.00000000  0.00000000  0.75000000  1.0
  P  P6  1  -0.00000000  0.00000000  0.50000000  1.0
  P  P7  1  -0.00000000  0.00000000  0.00000000  1.0
  P  P8  1  0.33333300  0.66666700  0.75000000  1.0
  P  P9  1  0.66666700  0.33333300  0.25000000  1.0

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