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Zn(NiO2)4

High-Entropy Materials HEA Traditional Materials TRA

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

Basic Information

Formula
Zn(NiO2)4
MP-ID
mp-1048812
Elements
3
Sites
13
Density
5.1803
g/cm³
Volume
137.25
ų
Cell a
6.9342
Å
Cell b
6.9342
Å
Cell c
9.2426
Å
α Angle
49.85
°
β Angle
49.85
°
γ Angle
24.26
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0020
μB
Mag. Ordering
FiM
Mag. Sites
10
Magnetization/Volume
0.014590
μB/ų

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
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.478
Family
O-rich Multi-Component
Matrix Element
O · 0.615

Related Tasks

Related computation task IDs (3)

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

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
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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