SmZnPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080449 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

SmZnPd

MP-ID

mp-1080449

Elements

Sites

Density

8.7886

g/cm³

Volume

182.63

Å³

Cell a

7.3332

Cell b

7.3332

Cell c

3.9214

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
22.68	3.9214	2.7	(0,0,0,1)
24.27	3.6666	4.9	(1,1,-2,0)
24.27	3.6666	9.8	(2,-1,-1,0)
26.72	3.3366	1.2	(1,0,-1,1)
28.10	3.1754	8.0	(2,0,-2,0)
28.10	3.1754	4.0	(2,-2,0,0)
33.46	2.6782	100.0	(2,-1,-1,1)
36.41	2.4678	98.1	(2,0,-2,1)
37.47	2.4004	13.4	(2,1,-3,0)
37.47	2.4004	26.8	(3,-1,-2,0)
42.71	2.1169	34.9	(3,0,-3,0)
44.24	2.0473	16.5	(3,-1,-2,1)
44.24	2.0473	8.3	(3,-2,-1,1)
46.31	1.9607	26.2	(0,0,0,2)
49.73	1.8333	6.9	(4,-2,-2,0)
51.91	1.7614	14.5	(4,-1,-3,0)
52.96	1.7290	1.2	(1,1,-2,2)
52.96	1.7290	2.4	(2,-1,-1,2)
55.05	1.6683	3.8	(2,0,-2,2)
55.32	1.6608	1.4	(4,-2,-2,1)
57.35	1.6067	21.3	(4,-1,-3,1)
61.02	1.5185	18.8	(3,-1,-2,2)
63.89	1.4570	1.7	(5,-2,-3,0)
64.81	1.4385	19.8	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.71942

eV/atom

Energy/atom

-4.43882

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.2694

eV/atom

Volume/atom

20.29

Å³

c/a Ratio

0.5348

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

1.0149

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.373%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4208

smaller = more stable mixing

VEC

9.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.596

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)

aaadneqf aaadsmdq aaaemsqi aaaeqxgn aaafivsu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080449

Reference Citation

The crystal structure and related material properties of SmZnPd were obtained from the Materials Project database (MP-ID: mp-1080449, 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_SmZnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33317802
_cell_length_b   7.33317802
_cell_length_c   3.92144266
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999296
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmZnPd
_chemical_formula_sum   'Sm3 Zn3 Pd3'
_cell_volume   182.62531902
_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  0.40685156  1.00000000  0.00000000  1.0
  Sm  Sm1  1  1.00000000  0.40685156  0.00000000  1.0
  Sm  Sm2  1  0.59314844  0.59314844  -0.00000000  1.0
  Zn  Zn3  1  0.75589482  0.00000000  0.50000000  1.0
  Zn  Zn4  1  0.00000000  0.75589482  0.50000000  1.0
  Zn  Zn5  1  0.24410518  0.24410518  0.50000000  1.0
  Pd  Pd6  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Pd  Pd7  1  0.33333300  0.66666700  0.50000000  1.0
  Pd  Pd8  1  0.66666700  0.33333300  0.50000000  1.0

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