ZnNi3O7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1044386 · Space group: Pnma (#62)
Basic Information
Formula
ZnNi3O7
MP-ID
mp-1044386
Elements
3
Sites
44
Density
4.2906
g/cm³
Volume
547.22
ų
Cell a
5.2781
Å
Cell b
10.0944
Å
Cell c
10.2709
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.27 | 5.1355 | 100.0 | (0,0,2) |
| 17.57 | 5.0472 | 1.2 | (0,2,0) |
| 18.90 | 4.6945 | 10.1 | (1,0,1) |
| 18.97 | 4.6773 | 2.8 | (1,1,0) |
| 19.39 | 4.5772 | 14.3 | (0,1,2) |
| 24.18 | 3.6807 | 5.0 | (1,0,2) |
| 24.73 | 3.5997 | 22.2 | (0,2,2) |
| 25.76 | 3.4580 | 53.5 | (1,1,2) |
| 25.92 | 3.4374 | 27.0 | (1,2,1) |
| 30.05 | 2.9739 | 97.2 | (1,2,2) |
| 31.14 | 2.8723 | 3.3 | (1,0,3) |
| 31.53 | 2.8373 | 23.8 | (1,3,0) |
| 31.79 | 2.8145 | 10.2 | (0,3,2) |
| 32.41 | 2.7626 | 11.4 | (1,1,3) |
| 32.75 | 2.7349 | 1.5 | (1,3,1) |
| 33.97 | 2.6390 | 21.6 | (2,0,0) |
| 34.94 | 2.5677 | 10.8 | (0,0,4) |
| 35.11 | 2.5560 | 19.7 | (2,0,1) |
| 35.57 | 2.5236 | 20.9 | (0,4,0) |
| 35.98 | 2.4964 | 2.0 | (1,2,3) |
| 36.17 | 2.4835 | 26.0 | (1,3,2) |
| 36.25 | 2.4778 | 3.4 | (2,1,1) |
| 38.35 | 2.3472 | 2.6 | (2,0,2) |
| 38.49 | 2.3386 | 2.5 | (2,2,0) |
Energy Properties
Formation Energy/atom
-0.59678
eV/atom
Energy/atom
-5.43640
eV/atom
Energy above Hull
0.4082
eV/atom
Uncorrected Energy
-4.3062
eV/atom
Volume/atom
12.44
ų
c/a Ratio
1.9460
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
28.9937
μB
Mag. Ordering
FM
Mag. Sites
24
Magnetization/Volume
0.052980
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8600
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1498
J/mol·K
Ω Parameter
4.5589
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.127%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7703
smaller = more stable mixing
VEC
6.364
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.893
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7828
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.417
Family
O-rich Multi-Component
Matrix Element
O · 0.636
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1044386
Reference Citation
The crystal structure and related material properties of ZnNi3O7 were obtained from the Materials Project database (MP-ID: mp-1044386, 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_ZnNi3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27804700
_cell_length_b 10.09439200
_cell_length_c 10.27090400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi3O7
_chemical_formula_sum 'Zn4 Ni12 O28'
_cell_volume 547.22016041
_cell_formula_units_Z 4
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 0.64345500 0.75000000 0.08011500 1.0
Zn Zn1 1 0.14345500 0.25000000 0.41988500 1.0
Zn Zn2 1 0.35654500 0.25000000 0.91988500 1.0
Zn Zn3 1 0.85654500 0.75000000 0.58011500 1.0
Ni Ni4 1 0.29400700 0.02503100 0.69505100 1.0
Ni Ni5 1 0.79400700 0.97496900 0.80494900 1.0
Ni Ni6 1 0.70599300 0.52503100 0.30494900 1.0
Ni Ni7 1 0.20599300 0.47496900 0.19505100 1.0
Ni Ni8 1 0.30991900 0.75000000 0.75663700 1.0
Ni Ni9 1 0.80991900 0.25000000 0.74336300 1.0
Ni Ni10 1 0.69008100 0.25000000 0.24336300 1.0
Ni Ni11 1 0.19008100 0.75000000 0.25663700 1.0
Ni Ni12 1 0.79400700 0.52503100 0.80494900 1.0
Ni Ni13 1 0.29400700 0.47496900 0.69505100 1.0
Ni Ni14 1 0.20599300 0.02503100 0.19505100 1.0
Ni Ni15 1 0.70599300 0.97496900 0.30494900 1.0
O O16 1 0.94365300 0.12327000 0.28695400 1.0
O O17 1 0.44365300 0.87673000 0.21304600 1.0
O O18 1 0.05634700 0.62327000 0.71304600 1.0
O O19 1 0.55634700 0.37673000 0.78695400 1.0
O O20 1 0.05634700 0.87673000 0.71304600 1.0
O O21 1 0.55634700 0.12327000 0.78695400 1.0
O O22 1 0.94365300 0.37673000 0.28695400 1.0
O O23 1 0.44365300 0.62327000 0.21304600 1.0
O O24 1 0.45869900 0.12024200 0.29407100 1.0
O O25 1 0.95869900 0.87975800 0.20592900 1.0
O O26 1 0.54130100 0.62024200 0.70592900 1.0
O O27 1 0.04130100 0.37975800 0.79407100 1.0
O O28 1 0.54130100 0.87975800 0.70592900 1.0
O O29 1 0.04130100 0.12024200 0.79407100 1.0
O O30 1 0.45869900 0.37975800 0.29407100 1.0
O O31 1 0.95869900 0.62024200 0.20592900 1.0
O O32 1 0.14421400 0.75000000 0.44096900 1.0
O O33 1 0.64421400 0.25000000 0.05903100 1.0
O O34 1 0.85578600 0.25000000 0.55903100 1.0
O O35 1 0.35578600 0.75000000 0.94096900 1.0
O O36 1 0.25052600 0.39950000 0.03487000 1.0
O O37 1 0.75052600 0.60050000 0.46513000 1.0
O O38 1 0.74947400 0.89950000 0.96513000 1.0
O O39 1 0.24947400 0.10050000 0.53487000 1.0
O O40 1 0.74947400 0.60050000 0.96513000 1.0
O O41 1 0.24947400 0.39950000 0.53487000 1.0
O O42 1 0.25052600 0.10050000 0.03487000 1.0
O O43 1 0.75052600 0.89950000 0.46513000 1.0
