TaPdPt7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200687 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

TaPdPt7

MP-ID

mp-3200687

Elements

Sites

Density

19.7975

g/cm³

Volume

138.64

Å³

Cell a

6.2799

Cell b

6.2799

Cell c

6.2287

α Angle

95.68

β Angle

95.68

γ Angle

143.50

Space Group

Fmm2

Point Group

mm2

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 23)

2θ	d (Å)	I	hkl
14.99	5.9100	1.6	(0,0,1)
21.16	4.1980	1.4	(1,-1,1)
25.00	3.5620	1.2	(1,0,-1)
29.97	2.9820	1.1	(2,-2,0)
33.04	2.7109	1.6	(1,0,-2)
39.52	2.2804	100.0	(2,-1,1)
39.52	2.2804	100.0	(1,-2,2)
45.63	1.9880	33.2	(3,-3,0)
46.07	1.9700	32.4	(0,0,3)
46.16	1.9667	32.5	(1,1,-1)
66.86	1.3993	21.3	(3,-3,3)
66.92	1.3982	10.7	(4,-2,-1)
66.92	1.3982	10.7	(2,-4,1)
67.27	1.3919	21.2	(1,1,-4)
80.22	1.1966	12.8	(5,-4,1)
80.22	1.1966	12.8	(4,-5,2)
80.86	1.1888	19.1	(2,-1,4)
80.86	1.1888	6.4	(1,-2,-4)
80.98	1.1873	12.8	(3,0,-3)
80.98	1.1873	12.8	(0,3,-3)
85.09	1.1402	11.4	(4,-2,2)
85.09	1.1402	5.7	(2,-4,4)
85.09	1.1402	5.7	(2,-4,-2)

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Energy Properties

Formation Energy/atom

-0.44636

eV/atom

Energy/atom

-48.44262

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-48.4426

eV/atom

Volume/atom

15.40

Å³

c/a Ratio

0.9919

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.778

Element Family

5d-TM

Solute Fraction

0.222

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6837

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.6846

J/mol·K

Ω Parameter

0.4421

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.693%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2433

smaller = more stable mixing

VEC

9.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.727

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6224

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.671

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.778

Related Tasks

Related computation task IDs (1)

aaahactj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200687

Reference Citation

The crystal structure and related material properties of TaPdPt7 were obtained from the Materials Project database (MP-ID: mp-3200687, 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_TaPdPt7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27986495
_cell_length_b   6.27986396
_cell_length_c   6.22868829
_cell_angle_alpha   95.67519334
_cell_angle_beta   95.67519848
_cell_angle_gamma   143.49778065
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPdPt7
_chemical_formula_sum   'Ta1 Pd1 Pt7'
_cell_volume   138.64389135
_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  0.00094159  0.00094159  0.00188419  1.0
  Pd  Pd1  1  0.33619689  0.33619689  0.67239279  1.0
  Pt  Pt2  1  0.66064080  0.33800494  0.99864674  1.0
  Pt  Pt3  1  0.33800494  0.66064080  0.99864674  1.0
  Pt  Pt4  1  0.66277881  0.66277881  0.32556061  1.0
  Pt  Pt5  1  0.33054444  0.99967542  0.33021987  1.0
  Pt  Pt6  1  0.99967542  0.33054444  0.33021987  1.0
  Pt  Pt7  1  0.67089330  0.00032180  0.67121510  1.0
  Pt  Pt8  1  0.00032180  0.67089330  0.67121510  1.0

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