SmMgPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079743 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

SmMgPd

MP-ID

mp-1079743

Elements

Sites

Density

6.9540

g/cm³

Volume

201.36

Å³

Cell a

7.5566

Cell b

7.5566

Cell c

4.0718

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
13.53	6.5442	10.1	(1,0,-1,0)
21.83	4.0718	13.4	(0,0,0,1)
23.55	3.7783	11.8	(1,1,-2,0)
23.55	3.7783	23.5	(2,-1,-1,0)
25.77	3.4572	5.4	(1,0,-1,1)
27.25	3.2721	23.9	(2,0,-2,0)
32.32	2.7696	83.3	(2,-1,-1,1)
35.19	2.5506	100.0	(2,0,-2,1)
36.32	2.4735	15.8	(3,-1,-2,0)
36.32	2.4735	7.9	(3,-2,-1,0)
41.39	2.1814	29.2	(3,0,-3,0)
42.77	2.1140	25.0	(3,-1,-2,1)
44.50	2.0359	22.1	(0,0,0,2)
48.17	1.8892	3.6	(2,2,-4,0)
48.17	1.8892	7.2	(4,-2,-2,0)
50.27	1.8150	13.0	(4,-1,-3,0)
50.27	1.8150	6.5	(4,-3,-1,0)
50.95	1.7923	8.8	(2,-1,-1,2)
52.97	1.7286	7.7	(2,0,-2,2)
53.47	1.7137	1.3	(4,-2,-2,1)
55.42	1.6578	8.2	(3,1,-4,1)
55.42	1.6578	16.4	(4,-1,-3,1)
58.74	1.5719	11.7	(3,-1,-2,2)
61.79	1.5014	1.7	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.66136

eV/atom

Energy/atom

-4.50434

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6243

eV/atom

Volume/atom

22.37

Å³

c/a Ratio

0.5388

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

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

0.4549

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.200%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4561

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.413

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 (2)

aaadsywv aaaemaru

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079743

Reference Citation

The crystal structure and related material properties of SmMgPd were obtained from the Materials Project database (MP-ID: mp-1079743, 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_SmMgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55663010
_cell_length_b   7.55663010
_cell_length_c   4.07181680
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999264
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmMgPd
_chemical_formula_sum   'Sm3 Mg3 Pd3'
_cell_volume   201.36093605
_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  0.41346652  -0.00000000  0.50000000  1.0
  Sm  Sm1  1  -0.00000000  0.41346652  0.50000000  1.0
  Sm  Sm2  1  0.58653348  0.58653348  0.50000000  1.0
  Mg  Mg3  1  0.76005526  0.00000000  0.00000000  1.0
  Mg  Mg4  1  0.00000000  0.76005526  0.00000000  1.0
  Mg  Mg5  1  0.23994474  0.23994474  -0.00000000  1.0
  Pd  Pd6  1  0.33333300  0.66666700  -0.00000000  1.0
  Pd  Pd7  1  0.66666700  0.33333300  0.00000000  1.0
  Pd  Pd8  1  0.00000000  -0.00000000  0.50000000  1.0

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