Zn(NiO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1047707 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Zn(NiO2)2

MP-ID

mp-1047707

Elements

Sites

Density

6.2081

g/cm³

Volume

132.02

Å³

Cell a

2.9028

Cell b

4.9998

Cell c

9.5062

α Angle

90.00

β Angle

90.00

γ Angle

106.88

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
18.67	4.7531	2.7	(0,0,2)
20.78	4.2737	1.8	(0,1,1)
26.43	3.3720	4.1	(0,1,2)
32.23	2.7778	2.4	(1,0,0)
32.23	2.7778	2.4	(1,-1,0)
33.61	2.6663	30.0	(1,0,1)
33.93	2.6419	100.0	(0,1,3)
37.50	2.3983	31.0	(1,0,2)
37.60	2.3923	23.6	(0,2,0)
37.86	2.3766	3.1	(0,0,4)
42.09	2.1468	6.9	(1,1,0)
42.09	2.1468	6.9	(1,-2,0)
42.47	2.1284	9.2	(0,1,4)
43.20	2.0941	49.4	(1,1,1)
46.41	1.9565	21.0	(1,1,2)
46.41	1.9565	21.0	(1,-2,2)
50.54	1.8058	10.7	(1,0,4)
51.74	1.7669	2.0	(0,1,5)
54.42	1.6860	1.7	(0,2,4)
57.88	1.5931	2.0	(1,1,4)
57.88	1.5931	2.0	(1,-2,4)
58.23	1.5844	11.7	(0,0,6)
58.58	1.5757	2.6	(1,2,1)
58.58	1.5757	2.6	(1,-3,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.10958

eV/atom

Energy/atom

-5.76842

eV/atom

Energy above Hull

0.1207

eV/atom

Uncorrected Energy

-4.6499

eV/atom

Volume/atom

9.43

Å³

c/a Ratio

3.2749

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0016

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.030310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

3.3742

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.660%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8041

smaller = more stable mixing

VEC

6.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.469

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.482

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaachpxk aaadveak aaadxigr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047707

Reference Citation

The crystal structure and related material properties of Zn(NiO2)2 were obtained from the Materials Project database (MP-ID: mp-1047707, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zn(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.90275700
_cell_length_b   4.99979862
_cell_length_c   9.50618100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   106.87515655
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(NiO2)2
_chemical_formula_sum   'Zn2 Ni4 O8'
_cell_volume   132.02426942
_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  0.39135600  0.78271000  0.75000000  1.0
  Zn  Zn1  1  0.60864400  0.21729000  0.25000000  1.0
  Ni  Ni2  1  0.86701400  0.73403000  0.06889800  1.0
  Ni  Ni3  1  0.13298600  0.26597000  0.93110200  1.0
  Ni  Ni4  1  0.86701400  0.73403000  0.43110200  1.0
  Ni  Ni5  1  0.13298600  0.26597000  0.56889800  1.0
  O  O6  1  0.22653100  0.45306300  0.38709800  1.0
  O  O7  1  0.77346900  0.54693700  0.61290200  1.0
  O  O8  1  0.77346900  0.54693700  0.88709800  1.0
  O  O9  1  0.22653100  0.45306300  0.11290200  1.0
  O  O10  1  0.95904400  0.91808900  0.25000000  1.0
  O  O11  1  0.04095600  0.08191100  0.75000000  1.0
  O  O12  1  0.50000000  0.00000000  0.00000000  1.0
  O  O13  1  0.50000000  0.00000000  0.50000000  1.0

Get direct link