SmPdPb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079245 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

SmPdPb

MP-ID

mp-1079245

Elements

Sites

Density

10.9243

g/cm³

Volume

211.58

Å³

Cell a

7.7535

Cell b

7.7535

Cell c

4.0640

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
13.19	6.7147	4.1	(1,0,-1,0)
21.87	4.0640	5.5	(0,0,0,1)
22.94	3.8768	4.8	(2,-1,-1,0)
25.62	3.4768	1.0	(1,0,-1,1)
31.90	2.8051	100.0	(2,-1,-1,1)
34.66	2.5884	67.6	(2,0,-2,1)
35.37	2.5379	17.6	(3,-2,-1,0)
35.37	2.5379	35.3	(3,-1,-2,0)
40.29	2.2382	10.7	(3,-3,0,0)
40.29	2.2382	21.5	(3,0,-3,0)
41.97	2.1527	27.3	(3,-1,-2,1)
44.59	2.0320	23.3	(0,0,0,2)
46.31	1.9606	2.2	(3,0,-3,1)
48.91	1.8623	5.5	(4,-1,-3,0)
48.91	1.8623	2.7	(3,1,-4,0)
50.73	1.7998	1.4	(2,-1,-1,2)
52.29	1.7496	4.1	(4,-2,-2,1)
54.17	1.6930	10.4	(4,-1,-3,1)
54.68	1.6787	5.9	(4,0,-4,0)
58.16	1.5862	17.2	(3,-1,-2,2)
58.16	1.5862	8.6	(2,1,-3,2)
59.59	1.5515	6.5	(4,0,-4,1)
60.06	1.5405	3.3	(5,-2,-3,0)
60.06	1.5405	1.7	(3,2,-5,0)

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Energy Properties

Formation Energy/atom

-0.81997

eV/atom

Energy/atom

-37.14614

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.1461

eV/atom

Volume/atom

23.51

Å³

c/a Ratio

0.5242

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

Elastic data not available

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

6.0100

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.481%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5189

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.912

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

Related Tasks

Related computation task IDs (5)

aaadnekc aaadsxqc aaaemudf aaaeuang aaafixys

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079245

Reference Citation

The crystal structure and related material properties of SmPdPb were obtained from the Materials Project database (MP-ID: mp-1079245, 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_SmPdPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75350731
_cell_length_b   7.75350731
_cell_length_c   4.06397193
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000385
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmPdPb
_chemical_formula_sum   'Sm3 Pd3 Pb3'
_cell_volume   211.58151179
_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  0.40602207  0.40602207  0.50000000  1.0
  Sm  Sm1  1  0.59397793  0.00000000  0.50000000  1.0
  Sm  Sm2  1  0.00000000  0.59397793  0.50000000  1.0
  Pd  Pd3  1  0.66666700  0.33333300  -0.00000000  1.0
  Pd  Pd4  1  0.33333300  0.66666700  -0.00000000  1.0
  Pd  Pd5  1  -0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb6  1  0.73972709  0.73972709  -0.00000000  1.0
  Pb  Pb7  1  0.26027291  0.00000000  0.00000000  1.0
  Pb  Pb8  1  0.00000000  0.26027291  0.00000000  1.0

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