ZnNi2(PO5)2

High-Entropy Materials HEA

MP-ID: mp-1044127 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

ZnNi2(PO5)2

MP-ID

mp-1044127

Elements

Sites

Density

4.2484

g/cm³

Volume

316.39

Å³

Cell a

9.9784

Cell b

9.0327

Cell c

6.4786

α Angle

78.17

β Angle

62.37

γ Angle

39.46

Space Group

Fddd

Point Group

mmm

Crystal System

Orthorhombic

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
16.04	5.5240	1.9	(1,1,1)
21.30	4.1711	2.2	(2,2,0)
22.05	4.0321	41.5	(2,2,1)
28.15	3.1703	61.4	(2,0,1)
30.54	2.9271	31.9	(1,1,2)
30.84	2.8990	100.0	(3,3,1)
32.05	2.7926	22.6	(0,2,-1)
32.42	2.7620	40.5	(2,2,2)
36.23	2.4793	8.2	(2,3,-1)
37.54	2.3960	31.3	(3,3,2)
38.81	2.3205	2.2	(1,2,-2)
39.37	2.2886	10.0	(0,2,-2)
40.28	2.2390	5.9	(1,2,2)
43.39	2.0856	14.8	(4,4,0)
43.51	2.0799	13.4	(3,0,1)
43.69	2.0720	13.7	(3,0,2)
44.96	2.0160	20.9	(4,4,2)
46.45	1.9549	5.3	(1,-1,3)
47.41	1.9177	8.7	(2,3,-2)
49.50	1.8413	15.7	(3,3,3)
51.64	1.7701	3.3	(0,3,-2)
53.94	1.6998	3.0	(1,2,-3)
54.47	1.6845	23.9	(4,4,3)
55.38	1.6590	6.0	(2,4,-2)

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Energy Properties

Formation Energy/atom

-1.65931

eV/atom

Energy/atom

-6.53468

eV/atom

Energy above Hull

0.2461

eV/atom

Uncorrected Energy

-5.7379

eV/atom

Volume/atom

10.55

Å³

c/a Ratio

0.6493

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.8846

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.133

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9882

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2155

J/mol·K

Ω Parameter

0.8020

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.151%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7028

smaller = more stable mixing

VEC

5.467

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.641

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7128

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkrh aaadyxde

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044127

Reference Citation

The crystal structure and related material properties of ZnNi2(PO5)2 were obtained from the Materials Project database (MP-ID: mp-1044127, 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_ZnNi2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.97840794
_cell_length_b   9.03269116
_cell_length_c   6.47860569
_cell_angle_alpha   78.17033789
_cell_angle_beta   62.37458523
_cell_angle_gamma   39.45507687
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNi2(PO5)2
_chemical_formula_sum   'Zn2 Ni4 P4 O20'
_cell_volume   316.39276254
_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
  Zn  Zn0  1  0.75000000  0.75000000  0.75000000  1.0
  Zn  Zn1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.12500000  0.12500000  0.62500000  1.0
  Ni  Ni3  1  0.12500000  0.62500000  0.12500000  1.0
  Ni  Ni4  1  0.12500000  0.12500000  0.12500000  1.0
  Ni  Ni5  1  0.62500000  0.12500000  0.12500000  1.0
  P  P6  1  0.29369600  0.29369600  0.70630400  1.0
  P  P7  1  0.95630400  0.95630400  0.54369600  1.0
  P  P8  1  0.70630400  0.70630400  0.29369600  1.0
  P  P9  1  0.54369600  0.54369600  0.95630400  1.0
  O  O10  1  0.46099100  0.83800900  0.51288700  1.0
  O  O11  1  0.92340500  0.92340500  0.07659500  1.0
  O  O12  1  0.40826600  0.56878700  0.86471600  1.0
  O  O13  1  0.73711300  0.06188700  0.78900900  1.0
  O  O14  1  0.83800900  0.46099100  0.18811300  1.0
  O  O15  1  0.84173400  0.68121300  0.38528400  1.0
  O  O16  1  0.32659500  0.32659500  0.17340500  1.0
  O  O17  1  0.07659500  0.07659500  0.92340500  1.0
  O  O18  1  0.17340500  0.17340500  0.32659500  1.0
  O  O19  1  0.78900900  0.41199100  0.73711300  1.0
  O  O20  1  0.18811300  0.51288700  0.83800900  1.0
  O  O21  1  0.06188700  0.73711300  0.41199100  1.0
  O  O22  1  0.51288700  0.18811300  0.46099100  1.0
  O  O23  1  0.56878700  0.40826600  0.15823000  1.0
  O  O24  1  0.09177000  0.38528400  0.68121300  1.0
  O  O25  1  0.86471600  0.15823000  0.40826600  1.0
  O  O26  1  0.38528400  0.09177000  0.84173400  1.0
  O  O27  1  0.15823000  0.86471600  0.56878700  1.0
  O  O28  1  0.41199100  0.78900900  0.06188700  1.0
  O  O29  1  0.68121300  0.84173400  0.09177000  1.0

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