Hf3Si3W2N
High-Entropy Materials HEAMP-ID: mp-3296672 · Space group: P6_3/mcm (#193)
Basic Information
Formula
Hf3Si3W2N
MP-ID
mp-3296672
Elements
4
Sites
18
Density
12.5952
g/cm³
Volume
264.05
ų
Cell a
7.6079
Å
Cell b
7.6079
Å
Cell c
5.2678
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 |
|---|---|---|---|
| 23.39 | 3.8039 | 22.5 | (2,-1,-1,0) |
| 27.07 | 3.2943 | 32.5 | (2,0,-2,0) |
| 28.95 | 3.0839 | 47.6 | (2,-1,-1,1) |
| 34.04 | 2.6339 | 4.3 | (0,0,0,2) |
| 36.07 | 2.4903 | 55.9 | (3,-1,-2,0) |
| 36.75 | 2.4457 | 46.3 | (1,0,-1,2) |
| 40.05 | 2.2514 | 100.0 | (3,-1,-2,1) |
| 41.10 | 2.1962 | 33.5 | (3,0,-3,0) |
| 41.71 | 2.1655 | 80.0 | (2,-1,-1,2) |
| 47.82 | 1.9020 | 3.5 | (4,-2,-2,0) |
| 51.05 | 1.7889 | 2.1 | (2,2,-4,1) |
| 51.05 | 1.7889 | 1.1 | (4,-2,-2,1) |
| 54.39 | 1.6868 | 7.7 | (3,0,-3,2) |
| 55.81 | 1.6472 | 6.1 | (4,0,-4,0) |
| 57.84 | 1.5943 | 7.1 | (2,-1,-1,3) |
| 59.99 | 1.5420 | 27.1 | (4,-2,-2,2) |
| 61.33 | 1.5115 | 6.4 | (5,-2,-3,0) |
| 61.79 | 1.5014 | 12.0 | (4,-1,-3,2) |
| 64.09 | 1.4529 | 8.5 | (3,2,-5,1) |
| 64.09 | 1.4529 | 4.3 | (5,-2,-3,1) |
| 64.85 | 1.4378 | 26.8 | (5,-1,-4,0) |
| 64.99 | 1.4351 | 24.2 | (3,-1,-2,3) |
| 67.01 | 1.3966 | 29.3 | (4,0,-4,2) |
| 71.61 | 1.3177 | 1.4 | (5,0,-5,0) |
Energy Properties
Formation Energy/atom
-0.94623
eV/atom
Energy/atom
-31.35066
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.3507
eV/atom
Volume/atom
14.67
ų
c/a Ratio
0.6924
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0015
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.333
Element Family
5d-TM
Solute Fraction
0.667
Interstitial Fraction
0.444
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3108
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8979
J/mol·K
Ω Parameter
0.3628
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.007%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5573
smaller = more stable mixing
VEC
4.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-66.864
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9455
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296672
Reference Citation
The crystal structure and related material properties of Hf3Si3W2N were obtained from the Materials Project database (MP-ID: mp-3296672, 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_Hf3Si3W2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60788042
_cell_length_b 7.60788049
_cell_length_c 5.26780429
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999969
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3Si3W2N
_chemical_formula_sum 'Hf6 Si6 W4 N2'
_cell_volume 264.05088292
_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 0.23637986 0.00000000 0.25000000 1.0
Hf Hf1 1 0.76362014 0.00000000 0.75000000 1.0
Hf Hf2 1 0.00000000 0.23637986 0.25000000 1.0
Hf Hf3 1 1.00000000 0.76362014 0.75000000 1.0
Hf Hf4 1 0.76362014 0.76362014 0.25000000 1.0
Hf Hf5 1 0.23637986 0.23637986 0.75000000 1.0
Si Si6 1 0.58960432 0.00000000 0.25000000 1.0
Si Si7 1 0.41039568 0.00000000 0.75000000 1.0
Si Si8 1 0.00000000 0.58960432 0.25000000 1.0
Si Si9 1 1.00000000 0.41039568 0.75000000 1.0
Si Si10 1 0.41039568 0.41039568 0.25000000 1.0
Si Si11 1 0.58960432 0.58960432 0.75000000 1.0
W W12 1 0.33333300 0.66666700 0.00000000 1.0
W W13 1 0.66666700 0.33333300 0.00000000 1.0
W W14 1 0.66666700 0.33333300 0.50000000 1.0
W W15 1 0.33333300 0.66666700 0.50000000 1.0
N N16 1 0.00000000 0.00000000 0.00000000 1.0
N N17 1 0.00000000 0.00000000 0.50000000 1.0
