Hf9Ta(ReN)3
高熵材料 HEAMP-ID: mp-3293498 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Hf9Ta(ReN)3
MP-ID
mp-3293498
Elements
4
Sites
32
Density
15.0214
g/cm³
Volume
527.96
ų
Cell a
8.5298
Å
Cell b
8.5298
Å
Cell c
8.3790
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 |
|---|---|---|---|
| 11.98 | 7.3871 | 18.1 | (1,0,-1,0) |
| 15.99 | 5.5411 | 3.4 | (1,0,-1,1) |
| 29.90 | 2.9887 | 1.1 | (2,-1,-1,2) |
| 32.06 | 2.7920 | 20.5 | (3,-1,-2,0) |
| 32.31 | 2.7706 | 9.7 | (2,-2,0,2) |
| 32.31 | 2.7706 | 4.8 | (2,0,-2,2) |
| 34.33 | 2.6125 | 42.3 | (1,0,-1,3) |
| 36.49 | 2.4624 | 27.9 | (3,0,-3,0) |
| 38.09 | 2.3625 | 100.0 | (3,0,-3,1) |
| 38.76 | 2.3234 | 57.5 | (3,-2,-1,2) |
| 38.76 | 2.3234 | 57.5 | (3,-1,-2,2) |
| 40.49 | 2.2278 | 46.0 | (2,0,-2,3) |
| 42.39 | 2.1325 | 16.1 | (4,-2,-2,0) |
| 42.59 | 2.1228 | 1.9 | (3,-3,0,2) |
| 42.59 | 2.1228 | 3.8 | (3,0,-3,2) |
| 43.19 | 2.0948 | 16.3 | (0,0,0,4) |
| 44.98 | 2.0153 | 3.3 | (1,0,-1,4) |
| 45.58 | 1.9902 | 2.6 | (4,-1,-3,1) |
| 47.86 | 1.9004 | 6.0 | (4,-2,-2,2) |
| 49.34 | 1.8470 | 1.3 | (3,0,-3,3) |
| 49.53 | 1.8405 | 1.1 | (4,-1,-3,2) |
| 50.06 | 1.8221 | 5.5 | (2,0,-2,4) |
| 54.28 | 1.6899 | 4.8 | (4,0,-4,2) |
| 55.64 | 1.6520 | 1.4 | (3,-4,1,3) |
Energy Properties
Formation Energy/atom
-1.02908
eV/atom
Energy/atom
-41.00237
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.0024
eV/atom
Volume/atom
16.50
ų
c/a Ratio
0.9823
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0418
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.563
Element Family
5d-TM
Solute Fraction
0.438
Interstitial Fraction
0.188
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1247
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3505
J/mol·K
Ω Parameter
0.2644
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.821%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6588
smaller = more stable mixing
VEC
4.813
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-80.491
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8113
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293498
Reference Citation
The crystal structure and related material properties of Hf9Ta(ReN)3 were obtained from the Materials Project database (MP-ID: mp-3293498, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Hf9Ta(ReN)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52983295
_cell_length_b 8.52983387
_cell_length_c 8.37899104
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000408
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf9Ta(ReN)3
_chemical_formula_sum 'Hf18 Ta2 Re6 N6'
_cell_volume 527.96293957
_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 0.45469724 0.90939349 0.25000000 1.0
Hf Hf1 1 0.54530276 0.09060651 0.75000000 1.0
Hf Hf2 1 0.09060651 0.54530276 0.25000000 1.0
Hf Hf3 1 0.90939349 0.45469724 0.75000000 1.0
Hf Hf4 1 0.45469724 0.54530276 0.25000000 1.0
Hf Hf5 1 0.54530276 0.45469724 0.75000000 1.0
Hf Hf6 1 0.20495715 0.40991530 0.55781276 1.0
Hf Hf7 1 0.79504285 0.59008470 0.44218724 1.0
Hf Hf8 1 0.59008470 0.79504285 0.55781276 1.0
Hf Hf9 1 0.79504285 0.59008470 0.05781276 1.0
Hf Hf10 1 0.40991530 0.20495715 0.44218724 1.0
Hf Hf11 1 0.20495715 0.40991530 0.94218724 1.0
Hf Hf12 1 0.20495715 0.79504285 0.55781276 1.0
Hf Hf13 1 0.40991530 0.20495715 0.05781276 1.0
Hf Hf14 1 0.79504285 0.20495715 0.44218724 1.0
Hf Hf15 1 0.59008470 0.79504285 0.94218724 1.0
Hf Hf16 1 0.79504285 0.20495715 0.05781276 1.0
Hf Hf17 1 0.20495715 0.79504285 0.94218724 1.0
Ta Ta18 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta19 1 0.00000000 0.00000000 0.50000000 1.0
Re Re20 1 0.11180712 0.22361423 0.25000000 1.0
Re Re21 1 0.88819288 0.77638577 0.75000000 1.0
Re Re22 1 0.77638577 0.88819288 0.25000000 1.0
Re Re23 1 0.22361423 0.11180712 0.75000000 1.0
Re Re24 1 0.11180712 0.88819288 0.25000000 1.0
Re Re25 1 0.88819288 0.11180712 0.75000000 1.0
N N26 1 0.50000000 0.00000000 0.00000000 1.0
N N27 1 0.00000000 0.50000000 0.00000000 1.0
N N28 1 0.50000000 0.00000000 0.50000000 1.0
N N29 1 0.50000000 0.50000000 0.00000000 1.0
N N30 1 0.00000000 0.50000000 0.50000000 1.0
N N31 1 0.50000000 0.50000000 0.50000000 1.0
