Basic Information
Formula
HfNi2Sb
MP-ID
mp-1025451
Elements
3
Sites
8
Density
10.8105
g/cm³
Volume
128.30
ų
Cell a
4.4292
Å
Cell b
4.4292
Å
Cell c
7.5518
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 23.19 | 3.8358 | 5.5 | (1,0,-1,0) |
| 23.56 | 3.7759 | 8.6 | (0,0,0,2) |
| 26.06 | 3.4199 | 6.4 | (1,0,-1,1) |
| 33.30 | 2.6909 | 84.5 | (1,0,-1,2) |
| 40.74 | 2.2146 | 100.0 | (2,-1,-1,0) |
| 42.98 | 2.1046 | 43.5 | (1,0,-1,3) |
| 47.60 | 1.9103 | 8.0 | (2,-1,-1,2) |
| 48.20 | 1.8880 | 4.9 | (0,0,0,4) |
| 53.60 | 1.7100 | 22.2 | (2,0,-2,2) |
| 54.15 | 1.6939 | 12.4 | (1,0,-1,4) |
| 60.71 | 1.5256 | 14.9 | (2,0,-2,3) |
| 64.90 | 1.4367 | 12.4 | (2,-1,-1,4) |
| 65.57 | 1.4238 | 1.1 | (3,-1,-2,1) |
| 66.54 | 1.4053 | 1.6 | (1,0,-1,5) |
| 69.44 | 1.3535 | 6.9 | (3,-2,-1,2) |
| 69.44 | 1.3535 | 13.7 | (3,-1,-2,2) |
| 69.92 | 1.3455 | 5.7 | (2,0,-2,4) |
| 74.16 | 1.2786 | 16.4 | (3,0,-3,0) |
| 75.70 | 1.2563 | 15.1 | (3,-1,-2,3) |
| 79.07 | 1.2111 | 1.8 | (3,0,-3,2) |
| 80.28 | 1.1959 | 13.2 | (1,0,-1,6) |
| 84.20 | 1.1499 | 4.6 | (3,-1,-2,4) |
| 84.20 | 1.1499 | 2.3 | (2,1,-3,4) |
| 88.25 | 1.1073 | 7.1 | (4,-2,-2,0) |
Energy Properties
Formation Energy/atom
-0.32976
eV/atom
Energy/atom
-6.74138
eV/atom
Energy above Hull
0.2464
eV/atom
Uncorrected Energy
-6.6934
eV/atom
Volume/atom
16.04
ų
c/a Ratio
1.7050
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.4149
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.760%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2900
smaller = more stable mixing
VEC
7.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-35.764
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025451
Reference Citation
The crystal structure and related material properties of HfNi2Sb were obtained from the Materials Project database (MP-ID: mp-1025451, 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_HfNi2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42920024
_cell_length_b 4.42920024
_cell_length_c 7.55179700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000364
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNi2Sb
_chemical_formula_sum 'Hf2 Ni4 Sb2'
_cell_volume 128.30144665
_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
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.33333300 0.66666700 0.59281500 1.0
Ni Ni3 1 0.66666700 0.33333300 0.40718500 1.0
Ni Ni4 1 0.66666700 0.33333300 0.09281500 1.0
Ni Ni5 1 0.33333300 0.66666700 0.90718500 1.0
Sb Sb6 1 0.33333300 0.66666700 0.25000000 1.0
Sb Sb7 1 0.66666700 0.33333300 0.75000000 1.0
