InPPd5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025161 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

InPPd5

MP-ID

mp-1025161

Elements

Sites

Density

10.3349

g/cm³

Volume

108.92

Å³

Cell a

3.9530

Cell b

3.9530

Cell c

6.9702

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 23)

2θ	d (Å)	I	hkl
12.70	6.9702	4.3	(0,0,1)
25.56	3.4851	2.3	(0,0,2)
25.91	3.4385	1.5	(1,0,1)
32.02	2.7952	8.7	(1,1,0)
34.57	2.5944	47.7	(1,1,1)
38.76	2.3234	23.9	(0,0,3)
41.41	2.1805	100.0	(1,1,2)
45.91	1.9765	47.3	(2,0,0)
51.12	1.7868	3.3	(1,1,3)
52.52	1.7426	5.3	(0,0,4)
53.28	1.7193	1.3	(2,0,2)
61.61	1.5055	23.9	(2,0,3)
66.95	1.3976	14.9	(2,2,0)
72.28	1.3071	7.9	(2,0,4)
76.15	1.2501	1.4	(3,1,0)
76.34	1.2475	16.9	(1,1,5)
77.59	1.2304	8.7	(3,1,1)
80.14	1.1976	11.0	(2,2,3)
81.87	1.1767	26.5	(3,1,2)
83.15	1.1617	1.2	(0,0,6)
85.18	1.1392	1.9	(2,0,5)
88.90	1.1008	1.4	(3,1,3)
90.00	1.0903	4.7	(2,2,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.55668

eV/atom

Energy/atom

-5.42440

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5037

eV/atom

Volume/atom

15.56

Å³

c/a Ratio

1.7633

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

154.477

GPa

G_VRH

53.791

GPa

Young's Modulus E

144.590

GPa

Poisson Ratio ν

0.344

Pugh Ratio K/G

2.872

Vickers Hardness Est.

2.990

GPa

Ductility

Brittle

Anisotropy

1.037

Lame λ

118.616

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.714

Element Family

4d-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

1.2422

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.096%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1464

smaller = more stable mixing

VEC

8.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.528

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

Pd · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0370

Homogeneous Poisson ν

0.3440

Debye Temperature

305.6

Sound Velocity

2,562.9

m/s

Homogeneity

0.3440

Related Tasks

Related computation task IDs (5)

aaadmmzz aaadszla aaaelzml aaaeuhmq aaafjkbi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025161

Reference Citation

The crystal structure and related material properties of InPPd5 were obtained from the Materials Project database (MP-ID: mp-1025161, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_InPPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95300612
_cell_length_b   3.95300612
_cell_length_c   6.97024072
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InPPd5
_chemical_formula_sum   'In1 P1 Pd5'
_cell_volume   108.91877552
_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
  Pd  Pd2  1  0.00000000  0.50000000  0.29906566  1.0
  Pd  Pd3  1  -0.00000000  0.50000000  0.70093434  1.0
  Pd  Pd4  1  0.50000000  -0.00000000  0.29906566  1.0
  Pd  Pd5  1  0.50000000  -0.00000000  0.70093434  1.0
  Pd  Pd6  1  0.00000000  -0.00000000  0.00000000  1.0

Get direct link