SmInPd

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-982004 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

SmInPd

MP-ID

mp-982004

Elements

Sites

Density

9.0989

g/cm³

Volume

203.45

Å³

Cell a

7.7663

Cell b

7.7663

Cell c

3.8949

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
22.90	3.8832	1.1	(2,-1,-1,0)
26.50	3.3629	6.7	(2,0,-2,0)
32.56	2.7499	100.0	(2,-1,-1,1)
35.26	2.5454	92.9	(2,0,-2,1)
35.31	2.5421	34.1	(3,-1,-2,0)
35.31	2.5421	17.1	(2,1,-3,0)
40.22	2.2419	38.0	(3,0,-3,0)
42.46	2.1288	15.6	(3,-1,-2,1)
42.46	2.1288	7.8	(2,1,-3,1)
46.64	1.9474	23.9	(0,0,0,2)
46.79	1.9416	2.6	(4,-2,-2,0)
46.79	1.9416	1.3	(2,2,-4,0)
48.82	1.8654	4.6	(4,-3,-1,0)
48.82	1.8654	9.1	(4,-1,-3,0)
52.68	1.7376	3.2	(4,-2,-2,1)
54.45	1.6853	1.3	(2,0,-2,2)
54.55	1.6824	11.3	(4,-1,-3,1)
54.55	1.6824	5.7	(3,1,-4,1)
54.58	1.6815	1.1	(4,-4,0,0)
54.58	1.6815	2.1	(4,0,-4,0)
59.82	1.5460	21.7	(3,-1,-2,2)
59.92	1.5437	1.0	(4,0,-4,1)
63.25	1.4702	6.5	(3,-3,0,2)
63.25	1.4702	13.0	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.89005

eV/atom

Energy/atom

-25.98070

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.9807

eV/atom

Volume/atom

22.61

Å³

c/a Ratio

0.5015

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

83.172

GPa

G_VRH

30.051

GPa

Young's Modulus E

80.462

GPa

Poisson Ratio ν

0.339

Pugh Ratio K/G

2.768

Vickers Hardness Est.

1.449

GPa

Ductility

Brittle

Anisotropy

0.519

Lame λ

63.138

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.9283

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.147%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4229

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.688

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Sm-rich Multi-Component

Matrix Element

Sm · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5190

Homogeneous Poisson ν

0.3390

Debye Temperature

255.3

Sound Velocity

2,040.2

m/s

Homogeneity

0.3390

Related Tasks

Related computation task IDs (5)

aaadncnn aaadrbgu aaaemlaa aaaeubqn aaafxcxk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982004

Reference Citation

The crystal structure and related material properties of SmInPd were obtained from the Materials Project database (MP-ID: mp-982004, 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_SmInPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76630224
_cell_length_b   7.76630224
_cell_length_c   3.89488141
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001076
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmInPd
_chemical_formula_sum   'Sm3 In3 Pd3'
_cell_volume   203.44798821
_cell_formula_units_Z   3
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
  Sm  Sm0  1  0.59049221  0.00000000  0.50000000  1.0
  Sm  Sm1  1  0.00000000  0.59049221  0.50000000  1.0
  Sm  Sm2  1  0.40950779  0.40950779  0.50000000  1.0
  In  In3  1  0.25659481  0.00000000  -0.00000000  1.0
  In  In4  1  0.00000000  0.25659481  -0.00000000  1.0
  In  In5  1  0.74340519  0.74340519  0.00000000  1.0
  Pd  Pd6  1  -0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd7  1  0.33333300  0.66666700  -0.00000000  1.0
  Pd  Pd8  1  0.66666700  0.33333300  -0.00000000  1.0

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