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ZnNi3Sb2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-11620 · Space group: P-3m1 (#164)

Basic Information

Formula
ZnNi3Sb2
MP-ID
mp-11620
Elements
3
Sites
6
Density
8.5009
g/cm³
Volume
94.74
ų
Cell a
4.1489
Å
Cell b
4.1489
Å
Cell c
6.3554
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.93 6.3554 1.7 (0,0,0,1)
24.78 3.5930 1.2 (1,-1,0,0)
24.78 3.5930 2.3 (1,0,-1,0)
28.54 3.1278 32.6 (1,0,-1,1)
37.79 2.3803 100.0 (1,0,-1,2)
42.68 2.1185 2.5 (0,0,0,3)
43.63 2.0744 81.6 (2,-1,-1,0)
49.98 1.8249 21.4 (1,0,-1,3)
52.97 1.7288 2.0 (2,-2,0,1)
52.97 1.7288 3.9 (2,0,-2,1)
59.07 1.5639 8.6 (2,-2,0,2)
59.07 1.5639 17.2 (2,0,-2,2)
62.68 1.4822 4.8 (2,-1,-1,3)
64.08 1.4531 9.9 (1,0,-1,4)
68.48 1.3702 8.0 (2,0,-2,3)
70.97 1.3281 3.3 (3,-1,-2,1)
70.97 1.3281 1.7 (2,1,-3,1)
74.67 1.2711 2.6 (0,0,0,5)
76.24 1.2488 15.7 (3,-1,-2,2)
76.24 1.2488 7.9 (2,1,-3,2)
80.08 1.1983 3.7 (1,0,-1,5)
80.13 1.1977 4.2 (3,-3,0,0)
80.13 1.1977 8.5 (3,0,-3,0)
80.74 1.1902 1.7 (2,-2,0,4)
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Energy Properties

Formation Energy/atom
-0.11171
eV/atom
Energy/atom
-4.58807
eV/atom
Energy above Hull
0.2177
eV/atom
Uncorrected Energy
-4.5241
eV/atom
Volume/atom
15.79
ų
c/a Ratio
1.5319

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0033
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų

Elastic Properties

KVRH
93.503
GPa
GVRH
16.841
GPa
Young's Modulus E
47.662
GPa
Poisson Ratio ν
0.415
Pugh Ratio K/G
5.552
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
9.613
Lame λ
82.276
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.5804
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.093%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1334
smaller = more stable mixing
VEC
8.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.556
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.538
Family
Ni-based Alloy
Matrix Element
Ni · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
9.6130
Homogeneous Poisson ν
0.4150
Debye Temperature
189.4
K
Sound Velocity
1,596.6
m/s
Homogeneity
0.4150

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11620
Reference Citation

The crystal structure and related material properties of ZnNi3Sb2 were obtained from the Materials Project database (MP-ID: mp-11620, 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_ZnNi3Sb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14885850
_cell_length_b   4.14885850
_cell_length_c   6.35544000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000794
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNi3Sb2
_chemical_formula_sum   'Zn1 Ni3 Sb2'
_cell_volume   94.74001864
_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  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni2  1  0.33333300  0.66666700  0.89169600  1.0
  Ni  Ni3  1  0.66666700  0.33333300  0.10830400  1.0
  Sb  Sb4  1  0.33333300  0.66666700  0.30209700  1.0
  Sb  Sb5  1  0.66666700  0.33333300  0.69790300  1.0
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