Hf9Nb3ReSi
High-Entropy Materials HEAMP-ID: mp-3296840 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Hf9Nb3ReSi
MP-ID
mp-3296840
Elements
4
Sites
28
Density
12.1445
g/cm³
Volume
574.12
ų
Cell a
8.6929
Å
Cell b
8.6929
Å
Cell c
8.7728
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
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 |
|---|---|---|---|
| 11.76 | 7.5284 | 9.0 | (1,0,-1,0) |
| 11.76 | 7.5284 | 9.0 | (0,1,-1,0) |
| 11.76 | 7.5282 | 9.0 | (1,-1,0,0) |
| 20.25 | 4.3864 | 12.6 | (0,0,0,2) |
| 20.43 | 4.3466 | 3.6 | (1,1,-2,0) |
| 20.43 | 4.3464 | 3.6 | (2,-1,-1,0) |
| 20.43 | 4.3464 | 3.6 | (1,-2,1,0) |
| 23.47 | 3.7900 | 11.9 | (1,0,-1,2) |
| 23.47 | 3.7900 | 11.9 | (0,1,-1,2) |
| 23.47 | 3.7900 | 11.9 | (1,-1,0,2) |
| 31.31 | 2.8566 | 61.4 | (2,0,-2,2) |
| 31.31 | 2.8566 | 61.4 | (0,2,-2,2) |
| 31.31 | 2.8565 | 61.4 | (2,-2,0,2) |
| 31.44 | 2.8455 | 23.1 | (2,1,-3,0) |
| 31.44 | 2.8455 | 23.1 | (1,2,-3,0) |
| 31.44 | 2.8454 | 23.1 | (3,-1,-2,0) |
| 31.44 | 2.8454 | 23.1 | (1,-3,2,0) |
| 31.44 | 2.8454 | 23.1 | (3,-2,-1,0) |
| 31.44 | 2.8454 | 23.1 | (2,-3,1,0) |
| 32.86 | 2.7258 | 46.2 | (1,0,-1,3) |
| 32.86 | 2.7258 | 46.2 | (0,1,-1,3) |
| 32.86 | 2.7258 | 46.2 | (1,-1,0,3) |
| 33.10 | 2.7067 | 4.5 | (2,1,-3,1) |
| 33.10 | 2.7067 | 4.5 | (1,2,-3,1) |
Energy Properties
Formation Energy/atom
-0.24599
eV/atom
Energy/atom
-38.94237
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.9424
eV/atom
Volume/atom
20.50
ų
c/a Ratio
1.0092
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0019
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
Hf · 0.643
Element Family
5d-TM
Solute Fraction
0.357
Interstitial Fraction
0.071
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9911
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2403
J/mol·K
Ω Parameter
1.0903
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.876%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2196
smaller = more stable mixing
VEC
4.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.408
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7150
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296840
Reference Citation
The crystal structure and related material properties of Hf9Nb3ReSi were obtained from the Materials Project database (MP-ID: mp-3296840, 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_Hf9Nb3ReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69287687
_cell_length_b 8.69284640
_cell_length_c 8.77275108
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99820548
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf9Nb3ReSi
_chemical_formula_sum 'Hf18 Nb6 Re2 Si2'
_cell_volume 574.11623156
_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 0.19834454 0.80164158 0.45317286 1.0
Hf Hf1 1 0.19835216 0.39671372 0.45318476 1.0
Hf Hf2 1 0.60328202 0.80163908 0.45318423 1.0
Hf Hf3 1 0.80165546 0.19835842 0.54682714 1.0
Hf Hf4 1 0.80164784 0.60328628 0.54681524 1.0
Hf Hf5 1 0.39671798 0.19836092 0.54681577 1.0
Hf Hf6 1 0.80165546 0.19835842 0.95317286 1.0
Hf Hf7 1 0.80164784 0.60328628 0.95318476 1.0
Hf Hf8 1 0.39671798 0.19836092 0.95318423 1.0
Hf Hf9 1 0.19834454 0.80164158 0.04682714 1.0
Hf Hf10 1 0.19835216 0.39671372 0.04681524 1.0
Hf Hf11 1 0.60328202 0.80163908 0.04681577 1.0
Hf Hf12 1 0.53644790 0.46354363 0.25000000 1.0
Hf Hf13 1 0.53645306 0.07291037 0.25000000 1.0
Hf Hf14 1 0.92709934 0.46354727 0.25000000 1.0
Hf Hf15 1 0.46355210 0.53645637 0.75000000 1.0
Hf Hf16 1 0.46354694 0.92708963 0.75000000 1.0
Hf Hf17 1 0.07290066 0.53645273 0.75000000 1.0
Nb Nb18 1 0.88885589 0.11113224 0.25000000 1.0
Nb Nb19 1 0.88885342 0.77773163 0.25000000 1.0
Nb Nb20 1 0.22226569 0.11113325 0.25000000 1.0
Nb Nb21 1 0.11114411 0.88886776 0.75000000 1.0
Nb Nb22 1 0.11114658 0.22226837 0.75000000 1.0
Nb Nb23 1 0.77773431 0.88886675 0.75000000 1.0
Re Re24 1 0.00000000 0.00000000 0.50000000 1.0
Re Re25 1 0.00000000 0.00000000 0.00000000 1.0
Si Si26 1 0.33333505 0.66666459 0.25000000 1.0
Si Si27 1 0.66666495 0.33333541 0.75000000 1.0
