Zn(NiO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041962 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Zn(NiO2)2

MP-ID

mp-1041962

Elements

Sites

Density

5.6135

g/cm³

Volume

146.01

Å³

Cell a

5.8947

Cell b

5.8947

Cell c

5.8947

α Angle

119.63

β Angle

119.27

γ Angle

90.95

Space Group

Imma

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
18.35	4.8342	11.1	(0,1,-1)
18.42	4.8172	13.9	(1,0,-1)
29.99	2.9797	14.6	(1,-1,1)
30.15	2.9637	10.1	(1,-1,-1)
30.33	2.9469	47.5	(1,1,-2)
35.42	2.5341	88.2	(1,-2,1)
35.53	2.5267	100.0	(2,-1,-1)
35.90	2.5012	46.1	(1,2,-2)
35.94	2.4988	42.7	(2,1,-2)
37.20	2.4171	18.8	(0,2,-2)
37.33	2.4086	14.1	(2,0,-2)
43.05	2.1013	37.2	(2,-2,0)
43.80	2.0667	17.4	(2,2,-2)
47.57	1.9115	3.0	(3,0,-2)
53.46	1.7139	8.7	(1,-3,2)
53.67	1.7079	8.9	(3,-1,-2)
54.00	1.6982	3.1	(1,3,-3)
54.10	1.6953	5.4	(3,1,-3)
56.90	1.6182	26.2	(2,-3,1)
57.03	1.6150	23.8	(3,-2,-1)
57.16	1.6114	10.2	(0,3,-3)
57.38	1.6057	8.8	(3,0,-3)
57.88	1.5932	12.8	(2,3,-3)
57.90	1.5926	10.8	(3,2,-3)

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Energy Properties

Formation Energy/atom

-1.09366

eV/atom

Energy/atom

-5.75249

eV/atom

Energy above Hull

0.1366

eV/atom

Uncorrected Energy

-4.6339

eV/atom

Volume/atom

10.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.027400

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

0.471

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaachhlc aaaduodd aaadwxvr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041962

Reference Citation

The crystal structure and related material properties of Zn(NiO2)2 were obtained from the Materials Project database (MP-ID: mp-1041962, 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   5.89471193
_cell_length_b   5.89471193
_cell_length_c   5.89471193
_cell_angle_alpha   119.63201956
_cell_angle_beta   119.27380549
_cell_angle_gamma   90.95049971
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(NiO2)2
_chemical_formula_sum   'Zn2 Ni4 O8'
_cell_volume   146.00891906
_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  0.50000000  0.00000000  0.00000000  1.0
  Zn  Zn1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.88124800  0.13124800  0.75000000  1.0
  Ni  Ni3  1  0.11875200  0.86875200  0.25000000  1.0
  Ni  Ni4  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.50000000  1.0
  O  O6  1  0.72915300  0.73615100  0.99300200  1.0
  O  O7  1  0.24799100  0.73609000  0.98809900  1.0
  O  O8  1  0.24314800  0.73615100  0.50699800  1.0
  O  O9  1  0.24799100  0.25989200  0.51190100  1.0
  O  O10  1  0.75200900  0.74010800  0.48809900  1.0
  O  O11  1  0.75200900  0.26391000  0.01190100  1.0
  O  O12  1  0.75685200  0.26384900  0.49300200  1.0
  O  O13  1  0.27084700  0.26384900  0.00699800  1.0

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