Hf5Nb5(Sn3B)2
High-Entropy Materials HEAMP-ID: mp-3294622 · Space group: Amm2 (#38)
Basic Information
Formula
Hf5Nb5(Sn3B)2
MP-ID
mp-3294622
Elements
4
Sites
18
Density
10.3726
g/cm³
Volume
334.72
ų
Cell a
8.3250
Å
Cell b
8.3250
Å
Cell c
5.5853
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.15
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
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 |
|---|---|---|---|
| 12.30 | 7.1988 | 7.9 | (1,0,-1,0) |
| 20.11 | 4.4166 | 1.2 | (1,-1,0,1) |
| 20.12 | 4.4128 | 2.3 | (1,0,-1,1) |
| 21.35 | 4.1625 | 6.0 | (2,-1,-1,0) |
| 24.68 | 3.6076 | 2.1 | (2,-2,0,0) |
| 26.75 | 3.3327 | 1.9 | (1,1,-2,1) |
| 32.05 | 2.7926 | 52.2 | (0,0,0,2) |
| 32.85 | 2.7262 | 24.3 | (3,-2,-1,0) |
| 32.89 | 2.7235 | 15.1 | (3,-1,-2,0) |
| 32.94 | 2.7191 | 27.2 | (2,1,-3,0) |
| 34.44 | 2.6044 | 7.0 | (1,-1,0,2) |
| 34.45 | 2.6036 | 20.0 | (1,0,-1,2) |
| 36.68 | 2.4499 | 87.7 | (3,-2,-1,1) |
| 36.71 | 2.4480 | 100.0 | (3,-1,-2,1) |
| 36.76 | 2.4448 | 82.7 | (2,1,-3,1) |
| 37.39 | 2.4051 | 14.6 | (3,-3,0,0) |
| 37.48 | 2.3996 | 33.4 | (3,0,-3,0) |
| 38.83 | 2.3191 | 71.7 | (2,-1,-1,2) |
| 38.86 | 2.3174 | 30.2 | (1,1,-2,2) |
| 40.90 | 2.2064 | 7.4 | (2,0,-2,2) |
| 45.33 | 2.0008 | 1.5 | (4,-3,-1,0) |
| 45.45 | 1.9955 | 2.5 | (3,1,-4,0) |
| 46.56 | 1.9508 | 3.7 | (3,-2,-1,2) |
| 46.57 | 1.9503 | 16.1 | (4,-2,-2,1) |
Energy Properties
Formation Energy/atom
-0.53682
eV/atom
Energy/atom
-29.01445
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.0145
eV/atom
Volume/atom
18.60
ų
c/a Ratio
0.6709
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.333
Element Family
PostTransition-Noble
Solute Fraction
0.667
Interstitial Fraction
0.111
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3220
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.9909
J/mol·K
Ω Parameter
2.6125
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.837%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2870
smaller = more stable mixing
VEC
4.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.949
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9536
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294622
Reference Citation
The crystal structure and related material properties of Hf5Nb5(Sn3B)2 were obtained from the Materials Project database (MP-ID: mp-3294622, 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_Hf5Nb5(Sn3B)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32503716
_cell_length_b 8.32503789
_cell_length_c 5.58526717
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.15027721
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5Nb5(Sn3B)2
_chemical_formula_sum 'Hf5 Nb5 Sn6 B2'
_cell_volume 334.72437578
_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
Hf Hf0 1 0.23746009 0.00269335 0.75000000 1.0
Hf Hf1 1 0.00269335 0.23746009 0.75000000 1.0
Hf Hf2 1 0.22765479 0.22765479 0.25000000 1.0
Hf Hf3 1 0.76570762 0.99823642 0.25000000 1.0
Hf Hf4 1 0.99823642 0.76570762 0.25000000 1.0
Nb Nb5 1 0.66640174 0.33149416 0.00043039 1.0
Nb Nb6 1 0.33149416 0.66640174 0.00043039 1.0
Nb Nb7 1 0.33149416 0.66640174 0.49956961 1.0
Nb Nb8 1 0.66640174 0.33149416 0.49956961 1.0
Nb Nb9 1 0.77327146 0.77327146 0.75000000 1.0
Sn Sn10 1 0.40831923 0.40831923 0.75000000 1.0
Sn Sn11 1 0.59982410 0.99821746 0.75000000 1.0
Sn Sn12 1 0.99821746 0.59982410 0.75000000 1.0
Sn Sn13 1 0.59536258 0.59536258 0.25000000 1.0
Sn Sn14 1 0.40191886 0.99962086 0.25000000 1.0
Sn Sn15 1 0.99962086 0.40191886 0.25000000 1.0
B B16 1 0.99796069 0.99796069 0.99380503 1.0
B B17 1 0.99796069 0.99796069 0.50619497 1.0
