Navigation

HEAS Data Platform · Materials Science Database

Zn2Ni3O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759178 · Space group: C2/m (#12)

Basic Information

Formula
Zn2Ni3O5
MP-ID
mp-759178
Elements
3
Sites
10
Density
6.6209
g/cm³
Volume
97.03
ų
Cell a
5.2149
Å
Cell b
5.2149
Å
Cell c
6.7325
Å
α Angle
50.05
°
β Angle
50.05
°
γ Angle
48.22
°
Space Group
C2/m
Point Group
2/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 17)
2θd (Å)Ihkl
36.47 2.4639 100.0 (1,0,2)
36.50 2.4619 99.8 (2,1,1)
42.20 2.1417 86.7 (1,1,-1)
42.43 2.1304 85.4 (1,-1,0)
42.51 2.1267 84.9 (2,2,3)
61.38 1.5104 50.4 (2,0,-1)
61.40 1.5100 25.2 (1,1,4)
61.48 1.5082 25.0 (3,3,2)
61.62 1.5051 49.8 (3,1,3)
73.37 1.2905 13.2 (1,0,-3)
73.42 1.2896 13.2 (3,2,0)
73.72 1.2852 12.9 (2,-1,2)
73.74 1.2849 12.9 (3,0,1)
73.81 1.2839 12.9 (3,2,5)
73.86 1.2830 12.9 (4,3,4)
77.48 1.2319 23.5 (2,0,4)
77.55 1.2309 23.4 (4,2,2)
Get direct link

Energy Properties

Formation Energy/atom
-1.37196
eV/atom
Energy/atom
-5.83193
eV/atom
Energy above Hull
0.0753
eV/atom
Uncorrected Energy
-4.7261
eV/atom
Volume/atom
9.70
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
2.0000
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.020610
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5605
J/mol·K
Ω Parameter
2.7122
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
36.357%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8220
smaller = more stable mixing
VEC
7.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.160
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9372
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.462
Family
O-rich Multi-Component
Matrix Element
O · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-759178
Reference Citation

The crystal structure and related material properties of Zn2Ni3O5 were obtained from the Materials Project database (MP-ID: mp-759178, 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_Zn2Ni3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21485767
_cell_length_b   5.21485767
_cell_length_c   6.73247299
_cell_angle_alpha   50.04836320
_cell_angle_beta   50.04836320
_cell_angle_gamma   48.22385114
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Ni3O5
_chemical_formula_sum   'Zn2 Ni3 O5'
_cell_volume   97.03397016
_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  0.59911400  0.59911400  0.20029400  1.0
  Zn  Zn1  1  0.40088600  0.40088600  0.79970600  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.79942700  0.79942700  0.59954600  1.0
  Ni  Ni4  1  0.20057300  0.20057300  0.40045400  1.0
  O  O5  1  0.09441500  0.09441500  0.20727100  1.0
  O  O6  1  0.50000000  0.50000000  0.00000000  1.0
  O  O7  1  0.29360800  0.29360800  0.60597700  1.0
  O  O8  1  0.90558500  0.90558500  0.79272900  1.0
  O  O9  1  0.70639200  0.70639200  0.39402300  1.0
Get direct link