Ta(NiPt3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200680 · Space group: Fmmm (#69)

Materials Project API

Basic Information

Formula

Ta(NiPt3)2

MP-ID

mp-3200680

Elements

Sites

Density

18.6142

g/cm³

Volume

131.03

Å³

Cell a

6.0986

Cell b

6.0986

Cell c

6.1427

α Angle

95.80

β Angle

95.80

γ Angle

142.79

Space Group

Fmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.21	5.8265	1.8	(0,0,1)
15.33	5.7799	3.4	(1,-1,0)
21.66	4.1034	2.1	(1,-1,1)
25.33	3.5158	2.0	(1,0,0)
30.94	2.8900	7.5	(2,-2,0)
33.51	2.6744	5.5	(1,0,1)
33.51	2.6744	5.5	(1,0,-2)
33.63	2.6653	1.1	(2,-1,-1)
40.30	2.2379	33.3	(2,-1,1)
40.30	2.2379	100.0	(2,-1,-2)
46.69	1.9455	22.5	(1,1,-1)
46.77	1.9422	22.4	(0,0,3)
47.17	1.9266	19.8	(3,-3,0)
57.07	1.6139	1.4	(3,-1,-1)
57.07	1.6139	1.4	(1,-3,1)
57.14	1.6120	1.4	(2,-2,3)
57.14	1.6120	1.4	(2,-2,-3)
65.99	1.4156	1.5	(4,-3,1)
65.99	1.4156	1.5	(4,-3,-2)
65.99	1.4156	3.0	(3,-4,2)
68.23	1.3745	7.3	(1,1,2)
68.23	1.3745	7.3	(1,1,-4)
68.55	1.3689	6.5	(4,-2,-1)
68.55	1.3689	6.5	(2,-4,1)

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Energy Properties

Formation Energy/atom

-0.42985

eV/atom

Energy/atom

-42.81669

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.8167

eV/atom

Volume/atom

14.56

Å³

c/a Ratio

1.0072

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9810

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015120

μB/Å³

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

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.6859

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.126%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2636

smaller = more stable mixing

VEC

9.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.708

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.667

Related Tasks

Related computation task IDs (1)

aaahactc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200680

Reference Citation

The crystal structure and related material properties of Ta(NiPt3)2 were obtained from the Materials Project database (MP-ID: mp-3200680, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ta(NiPt3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09855809
_cell_length_b   6.09855693
_cell_length_c   6.14269926
_cell_angle_alpha   95.79852288
_cell_angle_beta   95.79850447
_cell_angle_gamma   142.79492052
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta(NiPt3)2
_chemical_formula_sum   'Ta1 Ni2 Pt6'
_cell_volume   131.03265101
_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  0.33359696  0.33359696  0.66719491  1.0
  Ni  Ni2  1  0.66640304  0.66640304  0.33280509  1.0
  Pt  Pt3  1  0.65764795  0.34235205  0.00000000  1.0
  Pt  Pt4  1  0.34235205  0.65764795  1.00000000  1.0
  Pt  Pt5  1  0.01059146  0.32509142  0.33568288  1.0
  Pt  Pt6  1  0.98940854  0.67490858  0.66431712  1.0
  Pt  Pt7  1  0.67490858  0.98940854  0.66431712  1.0
  Pt  Pt8  1  0.32509142  0.01059146  0.33568288  1.0

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