TaIn2NiPt8
High-Entropy Materials HEAMP-ID: mp-3293984 · Space group: P4/mmm (#123)
Basic Information
Formula
TaIn2NiPt8
MP-ID
mp-3293984
Elements
4
Sites
12
Density
17.8941
g/cm³
Volume
188.38
ų
Cell a
3.9763
Å
Cell b
3.9763
Å
Cell c
11.9142
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.39 | 3.9714 | 1.7 | (0,0,3) |
| 23.59 | 3.7718 | 2.8 | (1,0,1) |
| 26.96 | 3.3072 | 3.0 | (1,0,2) |
| 31.83 | 2.8117 | 1.8 | (1,1,0) |
| 35.30 | 2.5427 | 1.8 | (1,1,2) |
| 37.75 | 2.3828 | 1.7 | (0,0,5) |
| 39.26 | 2.2948 | 100.0 | (1,1,3) |
| 44.32 | 2.0439 | 1.1 | (1,0,5) |
| 45.63 | 1.9882 | 33.9 | (2,0,0) |
| 45.69 | 1.9857 | 14.6 | (0,0,6) |
| 60.66 | 1.5266 | 1.7 | (2,0,5) |
| 66.51 | 1.4058 | 11.1 | (2,2,0) |
| 66.56 | 1.4050 | 19.1 | (2,0,6) |
| 71.72 | 1.3161 | 2.5 | (1,1,8) |
| 80.05 | 1.1988 | 25.6 | (3,1,3) |
| 80.13 | 1.1977 | 9.6 | (1,1,9) |
| 84.43 | 1.1474 | 10.2 | (2,2,6) |
Energy Properties
Formation Energy/atom
-0.57332
eV/atom
Energy/atom
-43.70936
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.7094
eV/atom
Volume/atom
15.70
ų
c/a Ratio
2.9963
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3936
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.002090
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.667
Element Family
5d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9831
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1734
J/mol·K
Ω Parameter
0.9368
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.200%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2677
smaller = more stable mixing
VEC
8.417
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.145
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7091
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293984
Reference Citation
The crystal structure and related material properties of TaIn2NiPt8 were obtained from the Materials Project database (MP-ID: mp-3293984, 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_TaIn2NiPt8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97630916
_cell_length_b 3.97630916
_cell_length_c 11.91417081
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaIn2NiPt8
_chemical_formula_sum 'Ta1 In2 Ni1 Pt8'
_cell_volume 188.37536576
_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
In In1 1 0.00000000 0.00000000 0.33259490 1.0
In In2 1 0.00000000 0.00000000 0.66740510 1.0
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt4 1 0.50000000 0.50000000 0.32687067 1.0
Pt Pt5 1 0.50000000 0.50000000 0.67312933 1.0
Pt Pt6 1 0.50000000 0.00000000 0.15120396 1.0
Pt Pt7 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt8 1 0.50000000 0.00000000 0.84879604 1.0
Pt Pt9 1 0.00000000 0.50000000 0.15120396 1.0
Pt Pt10 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt11 1 0.00000000 0.50000000 0.84879604 1.0
