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TaAlNi2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5921 · Space group: Fm-3m (#225)

Basic Information

Formula
TaAlNi2
MP-ID
mp-5921
Elements
3
Sites
4
Density
10.3357
g/cm³
Volume
52.27
ų
Cell a
4.1967
Å
Cell b
4.1967
Å
Cell c
4.1967
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
No
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
26.00 3.4266 77.3 (1,0,0)
30.11 2.9675 3.2 (1,1,0)
30.11 2.9675 6.4 (1,0,1)
43.11 2.0984 50.0 (1,0,-1)
43.11 2.0984 100.0 (1,-1,0)
51.04 1.7895 6.4 (2,1,0)
51.04 1.7895 22.3 (1,-1,1)
51.04 1.7895 9.6 (2,1,2)
53.48 1.7133 1.5 (0,2,0)
62.61 1.4838 8.0 (2,2,0)
62.61 1.4838 16.1 (2,0,2)
68.97 1.3616 3.9 (2,0,-1)
68.97 1.3616 6.5 (2,-1,0)
68.97 1.3616 5.2 (1,3,1)
71.03 1.3271 1.1 (1,2,-1)
71.03 1.3271 2.6 (3,1,2)
79.04 1.2115 8.1 (3,1,0)
79.04 1.2115 12.1 (1,1,-2)
79.04 1.2115 24.3 (1,3,0)
79.04 1.2115 4.0 (2,3,3)
84.90 1.1422 2.3 (3,0,0)
84.90 1.1422 3.1 (3,3,1)
84.90 1.1422 5.4 (3,0,2)
84.90 1.1422 1.5 (3,3,3)
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Energy Properties

Formation Energy/atom
-0.46678
eV/atom
Energy/atom
-20.28862
eV/atom
Energy above Hull
0.0126
eV/atom
Uncorrected Energy
-20.2886
eV/atom
Volume/atom
13.07
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
192.409
GPa
GVRH
53.507
GPa
Young's Modulus E
146.904
GPa
Poisson Ratio ν
0.373
Pugh Ratio K/G
3.596
Vickers Hardness Est.
1.590
GPa
Ductility
Brittle
Anisotropy
2.424
Lame λ
156.738
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.5486
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.676%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1817
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.250
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.710
Family
Ni-based Alloy
Matrix Element
Ni · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.4240
Homogeneous Poisson ν
0.3730
Debye Temperature
324.3
K
Sound Velocity
2,566.1
m/s
Homogeneity
0.3730

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5921
Reference Citation

The crystal structure and related material properties of TaAlNi2 were obtained from the Materials Project database (MP-ID: mp-5921, 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_TaAlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19672611
_cell_length_b   4.19672534
_cell_length_c   4.19672537
_cell_angle_alpha   60.00000770
_cell_angle_beta   60.00001380
_cell_angle_gamma   60.00000314
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlNi2
_chemical_formula_sum   'Ta1 Al1 Ni2'
_cell_volume   52.26570431
_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
  Ta  Ta0  1  0.50000000  0.50000000  0.50000000  1.0
  Al  Al1  1  -0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni3  1  0.75000000  0.75000000  0.75000000  1.0
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