Zn(NiO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041154 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Zn(NiO2)2

MP-ID

mp-1041154

Elements

Sites

Density

5.6350

g/cm³

Volume

436.36

Å³

Cell a

5.8928

Cell b

5.8928

Cell c

14.5101

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Trigonal P

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.34	4.8367	6.1	(0,0,0,3)
18.43	4.8142	11.4	(1,0,-1,1)
30.23	2.9567	28.4	(1,0,-1,4)
30.34	2.9464	31.9	(2,-1,-1,0)
35.59	2.5227	52.0	(1,0,-1,5)
35.68	2.5163	100.0	(2,-1,-1,3)
35.73	2.5131	46.9	(2,0,-2,1)
37.18	2.4183	4.3	(0,0,0,6)
37.36	2.4071	17.8	(2,0,-2,2)
43.36	2.0870	33.4	(2,0,-2,4)
53.63	1.7090	6.1	(1,0,-1,8)
53.83	1.7031	9.3	(3,-1,-2,4)
53.90	1.7011	5.7	(3,0,-3,0)
57.13	1.6122	2.9	(0,0,0,9)
57.26	1.6089	13.7	(2,0,-2,7)
57.36	1.6064	31.0	(3,-1,-2,5)
57.42	1.6047	23.9	(3,0,-3,3)
62.86	1.4783	41.8	(2,0,-2,8)
63.11	1.4732	42.6	(4,-2,-2,0)
66.18	1.4121	1.5	(3,-1,-2,7)
71.39	1.3213	4.2	(3,-1,-2,8)
71.56	1.3186	3.7	(4,-1,-3,4)
74.26	1.2771	4.6	(1,0,-1,11)
74.60	1.2722	11.0	(4,-1,-3,5)

Get direct link

Energy Properties

Formation Energy/atom

-1.17536

eV/atom

Energy/atom

-5.83420

eV/atom

Energy above Hull

0.0549

eV/atom

Uncorrected Energy

-4.7156

eV/atom

Volume/atom

10.39

Å³

c/a Ratio

2.4623

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9976

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.032080

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

0.526

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (1)

aaadzlit

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041154

Reference Citation

The crystal structure and related material properties of Zn(NiO2)2 were obtained from the Materials Project database (MP-ID: mp-1041154, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

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   5.89278208
_cell_length_b   5.89278208
_cell_length_c   14.51005300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000087
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(NiO2)2
_chemical_formula_sum   'Zn6 Ni12 O24'
_cell_volume   436.35543321
_cell_formula_units_Z   6
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  0.66666700  0.33333300  0.95360300  1.0
  Zn  Zn1  1  0.33333300  0.66666700  0.62001500  1.0
  Zn  Zn2  1  0.00000000  0.00000000  0.66658000  1.0
  Zn  Zn3  1  0.00000000  0.00000000  0.28858300  1.0
  Zn  Zn4  1  0.33333300  0.66666700  0.00133300  1.0
  Zn  Zn5  1  0.33333300  0.66666700  0.37635200  1.0
  Ni  Ni6  1  0.16738200  0.33476400  0.83389700  1.0
  Ni  Ni7  1  0.66523600  0.83261800  0.83389700  1.0
  Ni  Ni8  1  0.83331700  0.66663500  0.49854800  1.0
  Ni  Ni9  1  0.16738200  0.83261800  0.83389700  1.0
  Ni  Ni10  1  0.33336500  0.16668300  0.49854800  1.0
  Ni  Ni11  1  0.66666700  0.33333300  0.33367700  1.0
  Ni  Ni12  1  0.66666700  0.33333300  0.71357500  1.0
  Ni  Ni13  1  0.50107400  0.00214700  0.16734000  1.0
  Ni  Ni14  1  0.83331700  0.16668300  0.49854800  1.0
  Ni  Ni15  1  0.99785300  0.49892600  0.16734000  1.0
  Ni  Ni16  1  0.50107400  0.49892600  0.16734000  1.0
  Ni  Ni17  1  0.00000000  0.00000000  0.04436400  1.0
  O  O18  1  0.48542400  0.97084800  0.90644600  1.0
  O  O19  1  0.33333300  0.66666700  0.75439500  1.0
  O  O20  1  0.02915200  0.51457600  0.90644600  1.0
  O  O21  1  0.48542400  0.51457600  0.90644600  1.0
  O  O22  1  0.15326700  0.30653400  0.57150000  1.0
  O  O23  1  0.84632200  0.15367800  0.76198000  1.0
  O  O24  1  0.00000000  0.00000000  0.42442900  1.0
  O  O25  1  0.30735600  0.15367800  0.76198000  1.0
  O  O26  1  0.00000000  0.00000000  0.91604300  1.0
  O  O27  1  0.69346600  0.84673300  0.57150000  1.0
  O  O28  1  0.15326700  0.84673300  0.57150000  1.0
  O  O29  1  0.84632200  0.69264400  0.76198000  1.0
  O  O30  1  0.81679700  0.63359300  0.24694500  1.0
  O  O31  1  0.51699700  0.48300300  0.42312500  1.0
  O  O32  1  0.96600500  0.48300300  0.42312500  1.0
  O  O33  1  0.66666700  0.33333300  0.09182900  1.0
  O  O34  1  0.66666700  0.33333300  0.57616200  1.0
  O  O35  1  0.36640700  0.18320300  0.24694500  1.0
  O  O36  1  0.81679700  0.18320300  0.24694500  1.0
  O  O37  1  0.51699700  0.03399500  0.42312500  1.0
  O  O38  1  0.17368300  0.82631700  0.09115500  1.0
  O  O39  1  0.65263400  0.82631700  0.09115500  1.0
  O  O40  1  0.33333300  0.66666700  0.23937200  1.0
  O  O41  1  0.17368300  0.34736600  0.09115500  1.0

Get direct link