InPPt5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025213 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

InPPt5

MP-ID

mp-1025213

Elements

Sites

Density

16.8328

g/cm³

Volume

110.61

Å³

Cell a

3.9678

Cell b

3.9678

Cell c

7.0257

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

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
12.60	7.0257	1.2	(0,0,1)
22.41	3.9678	2.9	(1,0,0)
25.35	3.5129	8.0	(0,0,2)
31.90	2.8056	19.1	(1,1,0)
34.09	2.6302	2.0	(1,0,2)
34.42	2.6056	43.7	(1,1,1)
38.44	2.3419	24.6	(0,0,3)
41.18	2.1923	100.0	(1,1,2)
45.73	1.9839	48.0	(2,0,0)
50.78	1.7979	6.0	(1,1,3)
52.07	1.7564	5.1	(0,0,4)
53.01	1.7274	4.6	(2,0,2)
61.23	1.5137	25.6	(2,0,3)
66.55	1.4052	1.6	(0,0,5)
66.67	1.4028	15.7	(2,2,0)
71.78	1.3151	7.9	(2,0,4)
72.56	1.3028	1.9	(2,2,2)
75.70	1.2564	19.6	(1,1,5)
75.82	1.2547	3.4	(3,1,0)
77.24	1.2352	8.6	(3,1,1)
79.67	1.2034	12.1	(2,2,3)
81.45	1.1816	28.2	(3,1,2)
84.49	1.1467	3.4	(2,0,5)
88.38	1.1060	2.7	(3,1,3)

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Energy Properties

Formation Energy/atom

-0.51046

eV/atom

Energy/atom

-41.79892

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.7989

eV/atom

Volume/atom

15.80

Å³

c/a Ratio

1.7707

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

203.239

GPa

G_VRH

57.276

GPa

Young's Modulus E

157.073

GPa

Poisson Ratio ν

0.371

Pugh Ratio K/G

3.548

Vickers Hardness Est.

1.852

GPa

Ductility

Brittle

Anisotropy

1.356

Lame λ

165.055

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.714

Element Family

5d-TM

Solute Fraction

0.286

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

21.5081

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.972%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1725

smaller = more stable mixing

VEC

8.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.482

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Interstitial Alloy

Matrix Element

Pt · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3560

Homogeneous Poisson ν

0.3710

Debye Temperature

246.7

Sound Velocity

2,079.9

m/s

Homogeneity

0.3710

Related Tasks

Related computation task IDs (5)

aaadmmsc aaadslww aaaemlws aaaeuobp aaafilfy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025213

Reference Citation

The crystal structure and related material properties of InPPt5 were obtained from the Materials Project database (MP-ID: mp-1025213, 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_InPPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96775314
_cell_length_b   3.96775314
_cell_length_c   7.02573805
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InPPt5
_chemical_formula_sum   'In1 P1 Pt5'
_cell_volume   110.60665065
_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
  In  In0  1  0.50000000  0.50000000  0.00000000  1.0
  P  P1  1  -0.00000000  -0.00000000  0.50000000  1.0
  Pt  Pt2  1  -0.00000000  0.50000000  0.29754244  1.0
  Pt  Pt3  1  0.00000000  0.50000000  0.70245756  1.0
  Pt  Pt4  1  0.50000000  0.00000000  0.29754244  1.0
  Pt  Pt5  1  0.50000000  -0.00000000  0.70245756  1.0
  Pt  Pt6  1  0.00000000  -0.00000000  0.00000000  1.0

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