Hf9TaRe3Os
High-Entropy Materials HEAMP-ID: mp-3296309 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Hf9TaRe3Os
MP-ID
mp-3296309
Elements
4
Sites
28
Density
15.2075
g/cm³
Volume
553.87
ų
Cell a
8.6871
Å
Cell b
8.6871
Å
Cell c
8.4747
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 | 7.5233 | 8.0 | (1,0,-1,0) |
| 15.75 | 5.6262 | 1.7 | (1,-1,0,1) |
| 20.96 | 4.2374 | 2.7 | (0,0,0,2) |
| 23.65 | 3.7616 | 1.0 | (2,0,-2,0) |
| 24.10 | 3.6920 | 2.0 | (1,0,-1,2) |
| 25.91 | 3.4382 | 3.1 | (2,-2,0,1) |
| 25.91 | 3.4382 | 1.6 | (2,0,-2,1) |
| 31.46 | 2.8435 | 7.6 | (3,-1,-2,0) |
| 31.81 | 2.8131 | 9.5 | (2,0,-2,2) |
| 33.23 | 2.6958 | 1.7 | (2,-3,1,1) |
| 33.23 | 2.6958 | 3.4 | (3,-1,-2,1) |
| 33.90 | 2.6446 | 14.1 | (1,0,-1,3) |
| 35.81 | 2.5078 | 10.4 | (3,0,-3,0) |
| 37.40 | 2.4047 | 43.2 | (3,-3,0,1) |
| 37.40 | 2.4047 | 21.6 | (3,0,-3,1) |
| 38.11 | 2.3612 | 100.0 | (3,-1,-2,2) |
| 39.91 | 2.2589 | 51.1 | (2,0,-2,3) |
| 41.58 | 2.1718 | 8.7 | (2,-4,2,0) |
| 41.58 | 2.1718 | 17.4 | (4,-2,-2,0) |
| 42.68 | 2.1187 | 15.3 | (0,0,0,4) |
| 44.42 | 2.0394 | 1.1 | (1,0,-1,4) |
| 44.73 | 2.0261 | 4.0 | (3,-4,1,1) |
| 44.73 | 2.0261 | 4.0 | (4,-1,-3,1) |
| 45.25 | 2.0041 | 1.2 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
-0.34429
eV/atom
Energy/atom
-47.85655
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-47.8566
eV/atom
Volume/atom
19.78
ų
c/a Ratio
0.9756
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.1252
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002030
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
0.000
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
0.7238
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.686%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3081
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-32.143
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-3296309
Reference Citation
The crystal structure and related material properties of Hf9TaRe3Os were obtained from the Materials Project database (MP-ID: mp-3296309, 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_Hf9TaRe3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68712164
_cell_length_b 8.68712274
_cell_length_c 8.47470169
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000328
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf9TaRe3Os
_chemical_formula_sum 'Hf18 Ta2 Re6 Os2'
_cell_volume 553.86879508
_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 0.19833566 0.80166434 0.44474885 1.0
Hf Hf1 1 0.19833566 0.39667132 0.44474885 1.0
Hf Hf2 1 0.60332868 0.80166434 0.44474885 1.0
Hf Hf3 1 0.80166434 0.19833566 0.55525115 1.0
Hf Hf4 1 0.80166434 0.60332868 0.55525115 1.0
Hf Hf5 1 0.39667132 0.19833566 0.55525115 1.0
Hf Hf6 1 0.80166434 0.19833566 0.94474885 1.0
Hf Hf7 1 0.80166434 0.60332868 0.94474885 1.0
Hf Hf8 1 0.39667132 0.19833566 0.94474885 1.0
Hf Hf9 1 0.19833566 0.80166434 0.05525115 1.0
Hf Hf10 1 0.19833566 0.39667132 0.05525115 1.0
Hf Hf11 1 0.60332868 0.80166434 0.05525115 1.0
Hf Hf12 1 0.54156981 0.45843019 0.25000000 1.0
Hf Hf13 1 0.54156981 0.08313963 0.25000000 1.0
Hf Hf14 1 0.91686037 0.45843019 0.25000000 1.0
Hf Hf15 1 0.45843019 0.54156981 0.75000000 1.0
Hf Hf16 1 0.45843019 0.91686037 0.75000000 1.0
Hf Hf17 1 0.08313963 0.54156981 0.75000000 1.0
Ta Ta18 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta19 1 0.00000000 0.00000000 0.00000000 1.0
Re Re20 1 0.88594790 0.11405210 0.25000000 1.0
Re Re21 1 0.88594790 0.77189479 0.25000000 1.0
Re Re22 1 0.22810521 0.11405210 0.25000000 1.0
Re Re23 1 0.11405210 0.88594790 0.75000000 1.0
Re Re24 1 0.11405210 0.22810521 0.75000000 1.0
Re Re25 1 0.77189479 0.88594790 0.75000000 1.0
Os Os26 1 0.33333300 0.66666700 0.25000000 1.0
Os Os27 1 0.66666700 0.33333300 0.75000000 1.0
