ZnCuNiP2O9

High-Entropy Materials HEA

MP-ID: mp-1043491 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

ZnCuNiP2O9

MP-ID

mp-1043491

Elements

Sites

Density

4.1319

g/cm³

Volume

632.71

Å³

Cell a

6.2130

Cell b

7.1527

Cell c

14.2376

α Angle

90.02

β Angle

89.99

γ Angle

90.01

Space Group

Pnma

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
13.85	6.3925	14.3	(0,1,-1)
13.86	6.3904	14.3	(0,1,1)
17.57	5.0467	25.7	(0,1,-2)
17.58	5.0447	25.8	(0,1,2)
18.96	4.6813	8.8	(1,0,2)
18.96	4.6807	8.8	(1,0,-2)
22.48	3.9553	7.2	(0,1,-3)
22.49	3.9538	7.4	(0,1,3)
24.90	3.5763	13.7	(0,2,0)
25.02	3.5594	11.0	(0,0,4)
25.68	3.4689	99.8	(0,2,-1)
25.69	3.4683	100.0	(0,2,1)
26.72	3.3368	1.9	(1,-1,3)
26.72	3.3363	1.9	(1,1,-3)
26.73	3.3357	1.9	(1,1,3)
26.73	3.3356	1.9	(1,-1,-3)
27.91	3.1962	7.3	(0,2,-2)
27.92	3.1952	7.3	(0,2,2)
28.00	3.1872	20.9	(0,1,-4)
28.00	3.1861	20.0	(0,1,4)
28.74	3.1065	61.8	(2,0,0)
28.91	3.0886	2.8	(1,0,4)
28.91	3.0883	2.8	(1,0,-4)
31.31	2.8567	1.7	(0,2,-3)

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Energy Properties

Formation Energy/atom

-1.86646

eV/atom

Energy/atom

-6.61658

eV/atom

Energy above Hull

0.1169

eV/atom

Uncorrected Energy

-5.9934

eV/atom

Volume/atom

11.30

Å³

c/a Ratio

2.2916

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.7132

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1275

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3743

J/mol·K

Ω Parameter

0.9709

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.515%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7158

smaller = more stable mixing

VEC

5.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.384

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7006

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedgie

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043491

Reference Citation

The crystal structure and related material properties of ZnCuNiP2O9 were obtained from the Materials Project database (MP-ID: mp-1043491, 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_ZnCuNiP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21301503
_cell_length_b   7.15267219
_cell_length_c   14.23760126
_cell_angle_alpha   90.02293101
_cell_angle_beta   89.99280434
_cell_angle_gamma   90.00844591
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCuNiP2O9
_chemical_formula_sum   'Zn4 Cu4 Ni4 P8 O36'
_cell_volume   632.71409422
_cell_formula_units_Z   4
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  0.75001500  0.88356100  0.77792700  1.0
  Zn  Zn1  1  0.74999300  0.61599800  0.27681500  1.0
  Zn  Zn2  1  0.24995900  0.11655200  0.22208200  1.0
  Zn  Zn3  1  0.25000400  0.38315400  0.72288900  1.0
  Cu  Cu4  1  0.75008600  0.35482300  0.87898900  1.0
  Cu  Cu5  1  0.24994600  0.64555900  0.12116400  1.0
  Cu  Cu6  1  0.25016100  0.85544500  0.62168500  1.0
  Cu  Cu7  1  0.74982800  0.14477000  0.37836600  1.0
  Ni  Ni8  1  0.50000300  0.00020900  0.00028000  1.0
  Ni  Ni9  1  0.49999400  0.49993700  0.50007600  1.0
  Ni  Ni10  1  0.00005600  0.49993900  0.50010500  1.0
  Ni  Ni11  1  0.99996100  0.00016900  0.00029200  1.0
  P  P12  1  0.25004700  0.36379000  0.93060800  1.0
  P  P13  1  0.74997300  0.63630100  0.06959000  1.0
  P  P14  1  0.75005600  0.86434900  0.56970100  1.0
  P  P15  1  0.24993700  0.13563600  0.43020300  1.0
  P  P16  1  0.75002700  0.38590400  0.69808600  1.0
  P  P17  1  0.24995700  0.61409300  0.30189800  1.0
  P  P18  1  0.24997100  0.88518300  0.80220100  1.0
  P  P19  1  0.74999900  0.11511200  0.19786900  1.0
  O  O20  1  0.03790100  0.60782000  0.35990500  1.0
  O  O21  1  0.53773800  0.39182500  0.63996800  1.0
  O  O22  1  0.96219900  0.10816800  0.14004600  1.0
  O  O23  1  0.46211300  0.89207600  0.86003400  1.0
  O  O24  1  0.96231300  0.39188900  0.63993600  1.0
  O  O25  1  0.46203900  0.60786000  0.35986100  1.0
  O  O26  1  0.03782300  0.89199900  0.86004900  1.0
  O  O27  1  0.53780400  0.10814300  0.14006100  1.0
  O  O28  1  0.25008400  0.32807500  0.48035800  1.0
  O  O29  1  0.74994900  0.67164900  0.51967600  1.0
  O  O30  1  0.74996700  0.82857000  0.01994600  1.0
  O  O31  1  0.24994200  0.17163700  0.98045300  1.0
  O  O32  1  0.75005300  0.13410900  0.94839000  1.0
  O  O33  1  0.24996300  0.86428500  0.05118100  1.0
  O  O34  1  0.25027600  0.63740500  0.54905600  1.0
  O  O35  1  0.74975800  0.36238600  0.45101100  1.0
  O  O36  1  0.75009500  0.20404200  0.75939000  1.0
  O  O37  1  0.24991600  0.79574200  0.24010400  1.0
  O  O38  1  0.25000800  0.70279300  0.74079200  1.0
  O  O39  1  0.74997500  0.29756300  0.25923300  1.0
  O  O40  1  0.43563300  0.12820000  0.35657800  1.0
  O  O41  1  0.93599900  0.87167900  0.64319300  1.0
  O  O42  1  0.56431200  0.62850800  0.14309500  1.0
  O  O43  1  0.06436800  0.37177700  0.85707600  1.0
  O  O44  1  0.56426900  0.87183400  0.64330000  1.0
  O  O45  1  0.06409500  0.12836600  0.35667800  1.0
  O  O46  1  0.43585900  0.37162200  0.85713300  1.0
  O  O47  1  0.93553100  0.62854400  0.14314000  1.0
  O  O48  1  0.75005500  0.95431200  0.27348000  1.0
  O  O49  1  0.24991500  0.04617100  0.72661300  1.0
  O  O50  1  0.24994400  0.45364600  0.22590600  1.0
  O  O51  1  0.75000500  0.54713900  0.77345100  1.0
  O  O52  1  0.74993600  0.02139100  0.50024700  1.0
  O  O53  1  0.24999800  0.97818700  0.49954900  1.0
  O  O54  1  0.25006000  0.52185100  0.00002200  1.0
  O  O55  1  0.75013100  0.47825300  0.00026200  1.0

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