Zn(NiO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048812 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Zn(NiO2)4

MP-ID

mp-1048812

Elements

Sites

Density

5.1803

g/cm³

Volume

137.25

Å³

Cell a

6.9342

Cell b

6.9342

Cell c

9.2426

α Angle

49.85

β Angle

49.85

γ Angle

24.26

Space Group

Point Group

Crystal System

Monoclinic

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
12.74	6.9480	68.1	(0,0,1)
13.12	6.7468	52.7	(1,1,1)
17.40	5.0963	100.0	(1,1,0)
19.21	4.6193	39.5	(1,1,2)
25.64	3.4740	10.4	(0,0,2)
26.42	3.3734	14.8	(2,2,2)
27.71	3.2197	2.6	(1,1,-1)
28.25	3.1587	10.2	(2,2,1)
30.07	2.9723	57.3	(1,1,3)
30.57	2.9241	44.6	(2,2,3)
31.94	2.8017	10.9	(1,0,0)
32.21	2.7790	10.0	(1,0,1)
35.22	2.5481	79.9	(2,2,0)
36.70	2.4490	72.3	(1,0,-1)
36.98	2.4307	53.4	(2,1,1)
37.41	2.4042	35.4	(1,0,2)
37.69	2.3869	34.3	(2,1,2)
38.89	2.3160	44.1	(0,0,3)
39.00	2.3097	2.5	(2,2,4)
39.90	2.2596	1.5	(1,1,-2)
40.09	2.2489	22.5	(3,3,3)
40.80	2.2118	3.4	(2,1,0)
42.49	2.1274	4.0	(1,1,4)
42.72	2.1166	31.3	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.83980

eV/atom

Energy/atom

-5.76010

eV/atom

Energy above Hull

0.1984

eV/atom

Uncorrected Energy

-4.5555

eV/atom

Volume/atom

10.56

Å³

c/a Ratio

1.3329

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0020

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

5.1841

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.718%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7723

smaller = more stable mixing

VEC

6.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.852

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.478

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (3)

aaachrnn aaadvdjq aaadxiiv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048812

Reference Citation

The crystal structure and related material properties of Zn(NiO2)4 were obtained from the Materials Project database (MP-ID: mp-1048812, 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(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93418692
_cell_length_b   6.93418692
_cell_length_c   9.24264222
_cell_angle_alpha   49.85287170
_cell_angle_beta   49.85287170
_cell_angle_gamma   24.25769838
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(NiO2)4
_chemical_formula_sum   'Zn1 Ni4 O8'
_cell_volume   137.25302557
_cell_formula_units_Z   1
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  0.65103100  0.65103100  0.81917500  1.0
  Ni  Ni1  1  0.36416900  0.36416900  0.44252400  1.0
  Ni  Ni2  1  0.85470400  0.85470400  0.79413300  1.0
  Ni  Ni3  1  0.16053400  0.16053400  0.16083700  1.0
  Ni  Ni4  1  0.65003200  0.65003200  0.50500000  1.0
  O  O5  1  0.14292300  0.14292300  0.37951200  1.0
  O  O6  1  0.54596100  0.54596100  0.23366400  1.0
  O  O7  1  0.46996200  0.46996200  0.71768600  1.0
  O  O8  1  0.86761100  0.86761100  0.57084500  1.0
  O  O9  1  0.84036100  0.84036100  0.33186000  1.0
  O  O10  1  0.20422600  0.20422600  0.91328100  1.0
  O  O11  1  0.17069500  0.17069500  0.64226800  1.0
  O  O12  1  0.78288300  0.78288300  0.05857000  1.0

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