Basic Information
Formula
Zr5NiSb3
MP-ID
mp-1106076
Elements
3
Sites
18
Density
7.8591
g/cm³
Volume
371.91
ų
Cell a
8.6084
Å
Cell b
8.6084
Å
Cell c
5.7952
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.78 | 3.4554 | 6.7 | (2,-1,-1,1) |
| 30.86 | 2.8976 | 16.2 | (0,0,0,2) |
| 31.76 | 2.8177 | 9.4 | (3,-1,-2,0) |
| 33.17 | 2.7008 | 1.4 | (1,0,-1,2) |
| 35.42 | 2.5341 | 93.4 | (3,-1,-2,1) |
| 36.15 | 2.4850 | 76.1 | (3,0,-3,0) |
| 37.41 | 2.4037 | 100.0 | (2,-1,-1,2) |
| 39.39 | 2.2877 | 3.1 | (2,0,-2,2) |
| 43.78 | 2.0677 | 1.4 | (4,-1,-3,0) |
| 44.87 | 2.0201 | 2.2 | (3,-1,-2,2) |
| 44.93 | 2.0175 | 6.9 | (4,-2,-2,1) |
| 46.64 | 1.9474 | 21.8 | (4,-1,-3,1) |
| 48.25 | 1.8863 | 1.9 | (3,0,-3,2) |
| 48.87 | 1.8638 | 1.7 | (4,0,-4,0) |
| 51.88 | 1.7624 | 1.0 | (2,-1,-1,3) |
| 53.00 | 1.7277 | 23.4 | (4,-2,-2,2) |
| 56.06 | 1.6404 | 10.8 | (5,-2,-3,1) |
| 56.57 | 1.6268 | 5.9 | (5,-1,-4,0) |
| 57.88 | 1.5933 | 21.9 | (3,-1,-2,3) |
| 58.92 | 1.5675 | 3.8 | (4,0,-4,2) |
| 62.27 | 1.4910 | 6.1 | (5,0,-5,0) |
| 63.12 | 1.4729 | 2.5 | (5,-2,-3,2) |
| 64.30 | 1.4488 | 9.8 | (0,0,0,4) |
| 64.86 | 1.4376 | 2.3 | (4,-2,-2,3) |
Energy Properties
Formation Energy/atom
-0.77484
eV/atom
Energy/atom
-7.54214
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.3340
eV/atom
Volume/atom
20.66
ų
c/a Ratio
0.6732
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0727
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000200
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.556
Element Family
4d-TM
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
0.3826
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.780%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3428
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.113
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1106076
Reference Citation
The crystal structure and related material properties of Zr5NiSb3 were obtained from the Materials Project database (MP-ID: mp-1106076, 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_Zr5NiSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60834964
_cell_length_b 8.60834946
_cell_length_c 5.79515321
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000071
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5NiSb3
_chemical_formula_sum 'Zr10 Ni2 Sb6'
_cell_volume 371.90784356
_cell_formula_units_Z 2
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 0.74516778 0.74516778 0.75000000 1.0
Zr Zr1 1 0.25483222 -0.00000000 0.75000000 1.0
Zr Zr2 1 0.00000000 0.25483222 0.75000000 1.0
Zr Zr3 1 0.25483222 0.25483222 0.25000000 1.0
Zr Zr4 1 0.74516778 -0.00000000 0.25000000 1.0
Zr Zr5 1 -0.00000000 0.74516778 0.25000000 1.0
Zr Zr6 1 0.66666700 0.33333300 0.00000000 1.0
Zr Zr7 1 0.33333300 0.66666700 0.00000000 1.0
Zr Zr8 1 0.33333300 0.66666700 0.50000000 1.0
Zr Zr9 1 0.66666700 0.33333300 0.50000000 1.0
Ni Ni10 1 -0.00000000 -0.00000000 0.00000000 1.0
Ni Ni11 1 -0.00000000 -0.00000000 0.50000000 1.0
Sb Sb12 1 0.38854046 0.38854046 0.75000000 1.0
Sb Sb13 1 0.61145954 -0.00000000 0.75000000 1.0
Sb Sb14 1 1.00000000 0.61145954 0.75000000 1.0
Sb Sb15 1 0.61145954 0.61145954 0.25000000 1.0
Sb Sb16 1 0.38854046 -0.00000000 0.25000000 1.0
Sb Sb17 1 0.00000000 0.38854046 0.25000000 1.0
