Zn(Ni2O3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043670 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Zn(Ni2O3)2

MP-ID

mp-1043670

Elements

Sites

Density

6.2140

g/cm³

Volume

211.74

Å³

Cell a

5.0905

Cell b

5.0905

Cell c

14.8992

α Angle

90.00

β Angle

90.00

γ Angle

146.74

Space Group

Cmcm

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
11.88	7.4496	8.8	(0,0,2)
25.60	3.4799	4.6	(1,-1,3)
30.19	2.9603	15.7	(1,-1,4)
32.06	2.7918	3.8	(1,0,0)
32.63	2.7440	3.6	(1,0,1)
34.30	2.6142	32.8	(1,0,2)
35.30	2.5429	100.0	(1,-1,5)
36.86	2.4388	28.5	(2,-2,0)
36.94	2.4336	40.9	(1,0,3)
37.36	2.4068	7.0	(2,-2,1)
40.38	2.2339	6.8	(1,0,4)
40.78	2.2129	15.8	(1,-1,6)
42.08	2.1473	26.8	(2,-1,1)
43.44	2.0834	70.7	(2,-1,2)
44.47	2.0373	2.6	(1,0,5)
45.62	1.9884	40.9	(2,-1,3)
46.55	1.9508	8.8	(1,-1,7)
48.91	1.8624	3.0	(0,0,8)
52.14	1.7541	4.1	(2,-1,5)
54.19	1.6926	11.8	(1,0,7)
56.30	1.6340	1.2	(2,-1,6)
56.79	1.6211	1.1	(3,-2,0)
57.16	1.6116	2.8	(3,-2,1)
59.68	1.5493	26.2	(1,0,8)

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Energy Properties

Formation Energy/atom

-1.14895

eV/atom

Energy/atom

-6.06423

eV/atom

Energy above Hull

0.0769

eV/atom

Uncorrected Energy

-4.7655

eV/atom

Volume/atom

9.62

Å³

c/a Ratio

2.9269

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.056680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

4.6176

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.638%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7908

smaller = more stable mixing

VEC

6.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.190

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.515

Family

O-rich Multi-Component

Matrix Element

O · 0.545

Related Tasks

Related computation task IDs (2)

aaachjzg aaadxqne

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043670

Reference Citation

The crystal structure and related material properties of Zn(Ni2O3)2 were obtained from the Materials Project database (MP-ID: mp-1043670, 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_Zn(Ni2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09046752
_cell_length_b   5.09046752
_cell_length_c   14.89922000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.74064449
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(Ni2O3)2
_chemical_formula_sum   'Zn2 Ni8 O12'
_cell_volume   211.73853274
_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  0.34343000  0.65657000  0.75000000  1.0
  Zn  Zn1  1  0.65657000  0.34343000  0.25000000  1.0
  Ni  Ni2  1  0.13635800  0.86364200  0.04457300  1.0
  Ni  Ni3  1  0.59552400  0.40447600  0.63478400  1.0
  Ni  Ni4  1  0.86364200  0.13635800  0.95542700  1.0
  Ni  Ni5  1  0.40447600  0.59552400  0.36521600  1.0
  Ni  Ni6  1  0.13635800  0.86364200  0.45542700  1.0
  Ni  Ni7  1  0.86364200  0.13635800  0.54457300  1.0
  Ni  Ni8  1  0.40447600  0.59552400  0.13478400  1.0
  Ni  Ni9  1  0.59552400  0.40447600  0.86521600  1.0
  O  O10  1  0.50000000  0.50000000  0.50000000  1.0
  O  O11  1  0.50000000  0.50000000  0.00000000  1.0
  O  O12  1  0.95374800  0.04625200  0.83952500  1.0
  O  O13  1  0.04625200  0.95374800  0.16047500  1.0
  O  O14  1  0.04625200  0.95374800  0.33952500  1.0
  O  O15  1  0.95374800  0.04625200  0.66047500  1.0
  O  O16  1  0.22156800  0.77843200  0.92389000  1.0
  O  O17  1  0.77843200  0.22156800  0.07611000  1.0
  O  O18  1  0.77843200  0.22156800  0.42389000  1.0
  O  O19  1  0.22156800  0.77843200  0.57611000  1.0
  O  O20  1  0.69718200  0.30281800  0.75000000  1.0
  O  O21  1  0.30281800  0.69718200  0.25000000  1.0

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