InAsPd5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025293 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

InAsPd5

MP-ID

mp-1025293

Elements

Sites

Density

10.5628

g/cm³

Volume

113.48

Å³

Cell a

4.0165

Cell b

4.0165

Cell c

7.0343

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
12.58	7.0343	1.7	(0,0,1)
22.13	4.0165	2.6	(1,0,0)
25.32	3.5172	1.3	(0,0,2)
25.54	3.4879	5.5	(1,0,1)
31.50	2.8401	3.7	(1,1,0)
33.88	2.6460	1.7	(1,0,2)
34.04	2.6335	22.5	(1,1,1)
38.39	2.3448	12.1	(0,0,3)
40.84	2.2096	100.0	(1,1,2)
44.76	2.0250	1.2	(1,0,3)
45.15	2.0082	43.0	(2,0,0)
50.47	1.8082	2.3	(1,1,3)
52.00	1.7586	7.8	(0,0,4)
52.59	1.7404	1.5	(2,1,1)
60.72	1.5253	12.2	(2,0,3)
65.76	1.4200	13.6	(2,2,0)
71.28	1.3230	11.8	(2,0,4)
75.40	1.2607	10.3	(1,1,5)
76.16	1.2499	4.1	(3,1,1)
78.79	1.2147	5.7	(2,2,3)
80.38	1.1946	26.7	(3,1,2)
83.99	1.1523	1.7	(2,0,5)
88.50	1.1048	6.8	(2,2,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.52313

eV/atom

Energy/atom

-22.25004

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.2500

eV/atom

Volume/atom

16.21

Å³

c/a Ratio

1.7514

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

144.791

GPa

G_VRH

53.252

GPa

Young's Modulus E

142.310

GPa

Poisson Ratio ν

0.336

Pugh Ratio K/G

2.719

Vickers Hardness Est.

3.349

GPa

Ductility

Brittle

Anisotropy

0.445

Lame λ

109.290

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

0.000

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

1.9300

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.145%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1460

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.224

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.616

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4450

Homogeneous Poisson ν

0.3360

Debye Temperature

307.4

Sound Velocity

2,519.8

m/s

Homogeneity

0.3360

Related Tasks

Related computation task IDs (5)

aaadmntk aaadswon aaaekvsp aaaesngi aaafdgwh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025293

Reference Citation

The crystal structure and related material properties of InAsPd5 were obtained from the Materials Project database (MP-ID: mp-1025293, 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_InAsPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01646311
_cell_length_b   4.01646311
_cell_length_c   7.03431188
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAsPd5
_chemical_formula_sum   'In1 As1 Pd5'
_cell_volume   113.47734982
_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
  As  As1  1  -0.00000000  -0.00000000  0.50000000  1.0
  Pd  Pd2  1  -0.00000000  0.50000000  0.28870565  1.0
  Pd  Pd3  1  0.00000000  0.50000000  0.71129435  1.0
  Pd  Pd4  1  0.50000000  -0.00000000  0.28870565  1.0
  Pd  Pd5  1  0.50000000  -0.00000000  0.71129435  1.0
  Pd  Pd6  1  -0.00000000  -0.00000000  0.00000000  1.0

Get direct link