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Ti6Al16Ni7

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865235 · Space group: Fm-3m (#225)

Basic Information

Formula
Ti6Al16Ni7
MP-ID
mp-865235
Elements
3
Sites
29
Density
4.6531
g/cm³
Volume
403.17
ų
Cell a
8.2921
Å
Cell b
8.2921
Å
Cell c
8.2921
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
15.11 5.8635 1.1 (1,0,1)
21.43 4.1461 3.7 (1,0,-1)
21.43 4.1461 1.2 (2,1,1)
21.43 4.1461 2.5 (1,2,1)
25.19 3.5358 1.4 (1,1,-1)
25.19 3.5358 2.8 (1,-1,1)
25.19 3.5358 2.8 (2,1,0)
25.19 3.5358 2.8 (2,0,1)
25.19 3.5358 2.8 (0,2,1)
25.19 3.5358 1.4 (2,2,1)
25.19 3.5358 1.4 (2,1,2)
25.19 3.5358 1.4 (1,2,2)
26.33 3.3853 18.5 (2,0,0)
26.33 3.3853 37.0 (0,2,0)
26.33 3.3852 18.5 (2,2,2)
30.49 2.9317 18.4 (2,2,0)
30.49 2.9317 18.4 (2,0,2)
30.49 2.9317 18.4 (0,2,2)
33.30 2.6904 20.5 (2,0,-1)
33.30 2.6904 4.1 (1,-2,0)
33.30 2.6903 4.1 (3,1,1)
33.30 2.6903 4.1 (1,3,1)
33.30 2.6903 4.1 (1,1,3)
33.30 2.6903 4.1 (3,2,2)
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Energy Properties

Formation Energy/atom
-0.56388
eV/atom
Energy/atom
-5.65916
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.8900
eV/atom
Volume/atom
13.90
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

KVRH
128.390
GPa
GVRH
89.296
GPa
Young's Modulus E
217.471
GPa
Poisson Ratio ν
0.218
Pugh Ratio K/G
1.438
Vickers Hardness Est.
15.103
GPa
Ductility
Ductile
Anisotropy
0.087
Lame λ
68.859
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.552
Element Family
PostTransition-Noble
Solute Fraction
0.448
Interstitial Fraction
0.000

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
0.3412
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.274%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1392
smaller = more stable mixing
VEC
4.897
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-32.409
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9077
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.751
Family
Al-based Alloy
Matrix Element
Al · 0.552

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0870
Homogeneous Poisson ν
0.2180
Debye Temperature
599.8
K
Sound Velocity
4,845.6
m/s
Homogeneity
0.2180

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-865235
Reference Citation

The crystal structure and related material properties of Ti6Al16Ni7 were obtained from the Materials Project database (MP-ID: mp-865235, 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_Ti6Al16Ni7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.29211455
_cell_length_b   8.29211240
_cell_length_c   8.29211020
_cell_angle_alpha   60.00126555
_cell_angle_beta   60.00125596
_cell_angle_gamma   60.00122854
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti6Al16Ni7
_chemical_formula_sum   'Ti6 Al16 Ni7'
_cell_volume   403.17430725
_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
  Ti  Ti0  1  0.18271068  0.81728969  0.81728957  1.0
  Ti  Ti1  1  0.81728914  0.18271036  0.18271036  1.0
  Ti  Ti2  1  0.81728883  0.18271159  0.81728856  1.0
  Ti  Ti3  1  0.81728572  0.81728604  0.18271421  1.0
  Ti  Ti4  1  0.18271131  0.81728840  0.18271134  1.0
  Ti  Ti5  1  0.18271451  0.18271424  0.81728528  1.0
  Al  Al6  1  0.83708742  0.83708769  0.83708834  1.0
  Al  Al7  1  0.83708642  0.83708676  0.48874326  1.0
  Al  Al8  1  0.48874280  0.83708760  0.83708680  1.0
  Al  Al9  1  0.83708683  0.48874355  0.83708667  1.0
  Al  Al10  1  0.16291263  0.16291231  0.16291174  1.0
  Al  Al11  1  0.16291372  0.16291324  0.51125642  1.0
  Al  Al12  1  0.16291307  0.51125671  0.16291319  1.0
  Al  Al13  1  0.51125708  0.16291263  0.16291305  1.0
  Al  Al14  1  0.61903601  0.61903563  0.61903479  1.0
  Al  Al15  1  0.61903652  0.61903688  0.14289129  1.0
  Al  Al16  1  0.14289094  0.61903569  0.61903630  1.0
  Al  Al17  1  0.61903617  0.14289117  0.61903675  1.0
  Al  Al18  1  0.38096401  0.38096425  0.38096523  1.0
  Al  Al19  1  0.38096308  0.38096315  0.85710865  1.0
  Al  Al20  1  0.38096411  0.85710872  0.38096311  1.0
  Al  Al21  1  0.85710892  0.38096451  0.38096349  1.0
  Ni  Ni22  1  0.00000008  0.49999980  0.50000006  1.0
  Ni  Ni23  1  0.50000026  0.00000018  -0.00000027  1.0
  Ni  Ni24  1  0.50000015  0.00000002  0.49999997  1.0
  Ni  Ni25  1  0.49999979  0.50000008  -0.00000015  1.0
  Ni  Ni26  1  -0.00000019  0.50000025  0.00000001  1.0
  Ni  Ni27  1  0.00000009  -0.00000018  0.50000000  1.0
  Ni  Ni28  1  0.49999987  0.50000005  0.49999998  1.0
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