Zn(NiO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048912 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Zn(NiO2)2

MP-ID

mp-1048912

Elements

Sites

Density

5.6633

g/cm³

Volume

144.72

Å³

Cell a

5.9055

Cell b

5.9055

Cell c

5.9055

α Angle

59.72

β Angle

59.72

γ Angle

59.72

Space Group

R3m

Point Group

Crystal System

Trigonal

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
18.36	4.8318	8.2	(1,1,1)
18.46	4.8051	16.7	(1,0,0)
30.27	2.9527	38.6	(2,1,1)
30.40	2.9405	45.7	(1,0,-1)
35.63	2.5195	49.3	(2,1,2)
35.63	2.5195	24.7	(2,2,1)
35.75	2.5119	50.0	(1,0,2)
35.75	2.5119	100.0	(2,1,0)
35.80	2.5081	44.0	(1,-1,1)
35.80	2.5081	22.0	(1,1,-1)
37.22	2.4159	6.5	(2,2,2)
37.43	2.4026	26.1	(2,0,0)
43.43	2.0836	50.5	(2,2,0)
47.39	1.9183	2.0	(3,2,2)
53.69	1.7071	6.0	(3,2,3)
53.69	1.7071	3.0	(3,3,2)
53.93	1.7000	12.6	(3,1,0)
54.01	1.6977	5.5	(2,-1,-1)
54.01	1.6977	2.8	(1,1,-2)
57.19	1.6106	4.1	(3,3,3)
57.35	1.6066	12.7	(3,1,3)
57.35	1.6066	6.3	(3,3,1)
57.47	1.6037	28.3	(3,0,2)
57.47	1.6037	14.1	(3,2,0)

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Energy Properties

Formation Energy/atom

-1.12882

eV/atom

Energy/atom

-5.78766

eV/atom

Energy above Hull

0.1015

eV/atom

Uncorrected Energy

-4.6691

eV/atom

Volume/atom

10.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.041460

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

0.495

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaachrrp aaadvgea aaadxhsd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048912

Reference Citation

The crystal structure and related material properties of Zn(NiO2)2 were obtained from the Materials Project database (MP-ID: mp-1048912, 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_Zn(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90552904
_cell_length_b   5.90552904
_cell_length_c   5.90552971
_cell_angle_alpha   59.72493662
_cell_angle_beta   59.72493662
_cell_angle_gamma   59.72494408
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(NiO2)2
_chemical_formula_sum   'Zn2 Ni4 O8'
_cell_volume   144.72378900
_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  0.00400300  0.00400300  0.00400300  1.0
  Zn  Zn1  1  0.62438900  0.62438900  0.62438900  1.0
  Ni  Ni2  1  0.24691000  0.24691000  0.24691000  1.0
  Ni  Ni3  1  0.62747400  0.12053000  0.62747400  1.0
  Ni  Ni4  1  0.62747400  0.62747400  0.12053000  1.0
  Ni  Ni5  1  0.12053000  0.62747400  0.62747400  1.0
  O  O6  1  0.84998700  0.37462700  0.37462700  1.0
  O  O7  1  0.37462700  0.37462700  0.84998700  1.0
  O  O8  1  0.37462700  0.84998700  0.37462700  1.0
  O  O9  1  0.37519200  0.37519200  0.37519200  1.0
  O  O10  1  0.87033500  0.87033500  0.87033500  1.0
  O  O11  1  0.87082800  0.41279800  0.87082800  1.0
  O  O12  1  0.87082800  0.87082800  0.41279800  1.0
  O  O13  1  0.41279800  0.87082800  0.87082800  1.0

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