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Hf6Si7Ni16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-580744 · Space group: Fm-3m (#225)

Basic Information

Formula
Hf6Si7Ni16
MP-ID
mp-580744
Elements
3
Sites
29
Density
10.1315
g/cm³
Volume
361.66
ų
Cell a
7.9972
Å
Cell b
7.9972
Å
Cell c
7.9972
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.56 6.5298 5.0 (0,1,0)
13.56 6.5298 10.1 (1,0,0)
13.56 6.5296 5.0 (1,1,1)
15.67 5.6549 19.5 (1,1,0)
22.23 3.9987 2.5 (0,1,-1)
22.23 3.9987 2.5 (1,-1,0)
22.23 3.9987 2.5 (1,0,-1)
22.23 3.9986 2.5 (1,2,1)
22.23 3.9986 5.0 (2,1,1)
27.32 3.2649 52.5 (0,2,0)
27.32 3.2649 52.5 (0,0,2)
27.32 3.2649 52.5 (2,0,0)
27.32 3.2648 52.5 (2,2,2)
31.64 2.8275 5.6 (2,2,0)
31.64 2.8275 11.1 (2,0,2)
34.57 2.5947 11.3 (1,-2,0)
34.57 2.5947 5.7 (0,1,-2)
34.57 2.5947 5.7 (2,-1,0)
34.57 2.5947 11.3 (2,0,-1)
34.57 2.5946 5.7 (1,3,1)
34.57 2.5946 11.3 (3,1,1)
34.57 2.5946 5.7 (2,3,2)
34.57 2.5946 11.3 (3,2,2)
35.50 2.5290 6.3 (1,2,-1)
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Energy Properties

Formation Energy/atom
-0.79983
eV/atom
Energy/atom
-18.86991
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.8699
eV/atom
Volume/atom
12.47
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
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
Ni · 0.552
Element Family
3d-TM
Solute Fraction
0.448
Interstitial Fraction
0.241

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9972
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2906
J/mol·K
Ω Parameter
0.2974
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.819%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2459
smaller = more stable mixing
VEC
7.310
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-52.391
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9077
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.706
Family
Ni-based Alloy
Matrix Element
Ni · 0.552

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-580744
Reference Citation

The crystal structure and related material properties of Hf6Si7Ni16 were obtained from the Materials Project database (MP-ID: mp-580744, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Hf6Si7Ni16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99717367
_cell_length_b   7.99717955
_cell_length_c   7.99717415
_cell_angle_alpha   60.00110900
_cell_angle_beta   60.00108420
_cell_angle_gamma   60.00109859
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf6Si7Ni16
_chemical_formula_sum   'Hf6 Si7 Ni16'
_cell_volume   361.66437673
_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  0.79415832  0.20584397  0.79415730  1.0
  Hf  Hf1  1  0.79416071  0.79415569  0.20584158  1.0
  Hf  Hf2  1  0.20584123  0.79415647  0.79416011  1.0
  Hf  Hf3  1  0.20583923  0.20584435  0.79415809  1.0
  Hf  Hf4  1  0.79415894  0.20584391  0.20583972  1.0
  Hf  Hf5  1  0.20584129  0.79415598  0.20584271  1.0
  Si  Si6  1  0.00000079  0.49999921  0.00000082  1.0
  Si  Si7  1  0.49999990  0.50000007  0.49999999  1.0
  Si  Si8  1  0.49999918  0.49999922  0.00000079  1.0
  Si  Si9  1  0.49999909  0.00000083  0.50000003  1.0
  Si  Si10  1  -0.00000005  0.49999921  0.49999999  1.0
  Si  Si11  1  -0.00000002  0.00000080  0.49999928  1.0
  Si  Si12  1  0.49999920  0.00000084  0.00000081  1.0
  Ni  Ni13  1  0.16831727  0.16832608  0.16831930  1.0
  Ni  Ni14  1  0.61822901  0.61822014  0.14532317  1.0
  Ni  Ni15  1  0.38177084  0.38177839  0.38177220  1.0
  Ni  Ni16  1  0.16831989  0.49503899  0.16832152  1.0
  Ni  Ni17  1  0.16831873  0.16832693  0.49503610  1.0
  Ni  Ni18  1  0.14532271  0.61822080  0.61822733  1.0
  Ni  Ni19  1  0.61822562  0.14532668  0.61822330  1.0
  Ni  Ni20  1  0.83168206  0.83167304  0.83168092  1.0
  Ni  Ni21  1  0.85467669  0.38177878  0.38177248  1.0
  Ni  Ni22  1  0.38177148  0.38177957  0.85467620  1.0
  Ni  Ni23  1  0.38177502  0.85467361  0.38177554  1.0
  Ni  Ni24  1  0.50496613  0.83167273  0.83168046  1.0
  Ni  Ni25  1  0.61822961  0.61822124  0.61822741  1.0
  Ni  Ni26  1  0.83168060  0.83167281  0.50496446  1.0
  Ni  Ni27  1  0.49503632  0.16832611  0.16831984  1.0
  Ni  Ni28  1  0.83167920  0.50496251  0.83167857  1.0
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