ZrNi4Ag
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3201588 · Space group: F-43m (#216)
Basic Information
Formula
ZrNi4Ag
MP-ID
mp-3201588
Elements
3
Sites
6
Density
9.2551
g/cm³
Volume
77.84
ų
Cell a
4.7927
Å
Cell b
4.7927
Å
Cell c
4.7927
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.72 | 3.9132 | 1.3 | (1,1,1) |
| 37.53 | 2.3963 | 22.6 | (2,1,1) |
| 37.53 | 2.3963 | 45.1 | (1,-1,0) |
| 44.33 | 2.0436 | 50.0 | (2,1,0) |
| 44.33 | 2.0436 | 100.0 | (2,1,2) |
| 46.41 | 1.9566 | 9.7 | (2,0,0) |
| 46.41 | 1.9566 | 29.2 | (2,2,2) |
| 67.73 | 1.3835 | 1.9 | (3,1,0) |
| 67.73 | 1.3835 | 7.4 | (3,0,1) |
| 67.73 | 1.3835 | 13.0 | (2,3,3) |
| 72.46 | 1.3044 | 8.0 | (3,0,0) |
| 72.46 | 1.3044 | 23.9 | (3,3,3) |
| 72.46 | 1.3044 | 10.6 | (2,-1,2) |
| 80.09 | 1.1982 | 5.7 | (4,2,2) |
| 80.09 | 1.1982 | 17.0 | (2,0,-2) |
| 80.09 | 1.1982 | 11.3 | (2,2,4) |
Energy Properties
Formation Energy/atom
-0.31831
eV/atom
Energy/atom
-15.65707
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.6571
eV/atom
Volume/atom
12.97
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.6643
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.008530
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
0.6738
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.488%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2178
smaller = more stable mixing
VEC
9.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.333
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.791
Family
Ni-based Alloy
Matrix Element
Ni · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3201588
Reference Citation
The crystal structure and related material properties of ZrNi4Ag were obtained from the Materials Project database (MP-ID: mp-3201588, 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_ZrNi4Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79268735
_cell_length_b 4.79268643
_cell_length_c 4.79268622
_cell_angle_alpha 59.99999474
_cell_angle_beta 60.00000110
_cell_angle_gamma 59.99999438
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNi4Ag
_chemical_formula_sum 'Zr1 Ni4 Ag1'
_cell_volume 77.84345088
_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
Zr Zr0 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni1 1 0.62554777 0.62554777 0.12335768 1.0
Ni Ni2 1 0.62554777 0.12335768 0.62554777 1.0
Ni Ni3 1 0.12335768 0.62554777 0.62554777 1.0
Ni Ni4 1 0.62554777 0.62554777 0.62554777 1.0
Ag Ag5 1 0.00000000 0.00000000 0.00000000 1.0
