TaNi15Sn4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3296371 · Space group: P4/mmm (#123)
Basic Information
Formula
TaNi15Sn4
MP-ID
mp-3296371
Elements
3
Sites
20
Density
10.2419
g/cm³
Volume
249.07
ų
Cell a
3.6842
Å
Cell b
3.6842
Å
Cell c
18.3493
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 4.82 | 18.3493 | 6.1 | (0,0,1) |
| 9.64 | 9.1747 | 1.6 | (0,0,2) |
| 24.16 | 3.6842 | 9.1 | (1,0,0) |
| 24.25 | 3.6699 | 4.5 | (0,0,5) |
| 34.43 | 2.6051 | 3.8 | (1,1,0) |
| 34.50 | 2.6001 | 7.6 | (1,0,5) |
| 42.56 | 2.1243 | 100.0 | (1,1,5) |
| 49.48 | 1.8421 | 32.0 | (2,0,0) |
| 49.69 | 1.8349 | 15.5 | (0,0,10) |
| 55.80 | 1.6476 | 2.2 | (2,1,0) |
| 55.84 | 1.6464 | 2.2 | (2,0,5) |
| 55.99 | 1.6425 | 2.2 | (1,0,10) |
| 61.71 | 1.5031 | 3.4 | (2,1,5) |
| 61.85 | 1.5002 | 1.7 | (1,1,10) |
| 72.58 | 1.3026 | 9.8 | (2,2,0) |
| 72.74 | 1.3000 | 19.2 | (2,0,10) |
| 77.93 | 1.2259 | 1.9 | (2,1,10) |
| 87.93 | 1.1104 | 24.0 | (3,1,5) |
| 88.25 | 1.1073 | 11.5 | (1,1,15) |
Energy Properties
Formation Energy/atom
-0.17426
eV/atom
Energy/atom
-16.53938
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.5394
eV/atom
Volume/atom
12.45
ų
c/a Ratio
4.9805
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0012
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 · 0.750
Element Family
3d-TM
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6874
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.7153
J/mol·K
Ω Parameter
0.6045
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.661%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0938
smaller = more stable mixing
VEC
8.550
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.764
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6257
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.845
Family
Ni-based Alloy
Matrix Element
Ni · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296371
Reference Citation
The crystal structure and related material properties of TaNi15Sn4 were obtained from the Materials Project database (MP-ID: mp-3296371, 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_TaNi15Sn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68423077
_cell_length_b 3.68423077
_cell_length_c 18.34929593
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNi15Sn4
_chemical_formula_sum 'Ta1 Ni15 Sn4'
_cell_volume 249.06520205
_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 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni2 1 0.50000000 0.50000000 0.19683124 1.0
Ni Ni3 1 0.50000000 0.50000000 0.39872706 1.0
Ni Ni4 1 0.50000000 0.50000000 0.60127294 1.0
Ni Ni5 1 0.50000000 0.50000000 0.80316876 1.0
Ni Ni6 1 0.50000000 0.00000000 0.09555985 1.0
Ni Ni7 1 0.50000000 0.00000000 0.29849177 1.0
Ni Ni8 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni9 1 0.50000000 0.00000000 0.70150823 1.0
Ni Ni10 1 0.50000000 0.00000000 0.90444015 1.0
Ni Ni11 1 0.00000000 0.50000000 0.09555985 1.0
Ni Ni12 1 0.00000000 0.50000000 0.29849177 1.0
Ni Ni13 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni14 1 0.00000000 0.50000000 0.70150823 1.0
Ni Ni15 1 0.00000000 0.50000000 0.90444015 1.0
Sn Sn16 1 0.00000000 0.00000000 0.19933336 1.0
Sn Sn17 1 0.00000000 0.00000000 0.39994348 1.0
Sn Sn18 1 0.00000000 0.00000000 0.60005652 1.0
Sn Sn19 1 0.00000000 0.00000000 0.80066664 1.0
