SmZnNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078641 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

SmZnNi

MP-ID

mp-1078641

Elements

Sites

Density

8.3267

g/cm³

Volume

164.20

Å³

Cell a

7.0643

Cell b

7.0643

Cell c

3.7994

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
23.41	3.7994	8.8	(0,0,0,1)
25.21	3.5321	7.5	(1,1,-2,0)
25.21	3.5321	15.0	(2,-1,-1,0)
27.64	3.2276	4.2	(1,0,-1,1)
29.19	3.0589	24.5	(2,0,-2,0)
34.68	2.5869	50.0	(1,1,-2,1)
34.68	2.5869	100.0	(2,-1,-1,1)
37.76	2.3827	84.8	(2,0,-2,1)
37.76	2.3827	42.4	(2,-2,0,1)
38.95	2.3123	24.2	(2,1,-3,0)
38.95	2.3123	24.2	(3,-1,-2,0)
38.95	2.3123	24.2	(3,-2,-1,0)
44.42	2.0393	19.0	(3,0,-3,0)
44.42	2.0393	9.5	(3,-3,0,0)
45.94	1.9753	12.6	(3,-1,-2,1)
45.94	1.9753	6.3	(3,-2,-1,1)
47.88	1.8997	33.9	(0,0,0,2)
50.81	1.7968	1.1	(3,0,-3,1)
51.76	1.7661	2.4	(2,2,-4,0)
51.76	1.7661	4.9	(4,-2,-2,0)
54.05	1.6968	8.1	(3,1,-4,0)
54.05	1.6968	16.2	(4,-1,-3,0)
54.88	1.6731	1.9	(1,1,-2,2)
54.88	1.6731	3.8	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-0.41561

eV/atom

Energy/atom

-4.33510

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.2677

eV/atom

Volume/atom

18.24

Å³

c/a Ratio

0.5378

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

2.8663

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.090%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3065

smaller = more stable mixing

VEC

9.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.000

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)

aaadndwa aaadsvvi aaaelzhv aaaeubsb aaafxdbr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078641

Reference Citation

The crystal structure and related material properties of SmZnNi were obtained from the Materials Project database (MP-ID: mp-1078641, 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_SmZnNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06428501
_cell_length_b   7.06428501
_cell_length_c   3.79939114
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998300
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmZnNi
_chemical_formula_sum   'Sm3 Zn3 Ni3'
_cell_volume   164.20301849
_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  0.41139547  0.41139547  0.50000000  1.0
  Sm  Sm1  1  0.58860453  0.00000000  0.50000000  1.0
  Sm  Sm2  1  0.00000000  0.58860453  0.50000000  1.0
  Zn  Zn3  1  0.76468990  0.76468990  0.00000000  1.0
  Zn  Zn4  1  0.23531010  -0.00000000  0.00000000  1.0
  Zn  Zn5  1  -0.00000000  0.23531010  -0.00000000  1.0
  Ni  Ni6  1  0.66666700  0.33333300  0.00000000  1.0
  Ni  Ni7  1  0.33333300  0.66666700  -0.00000000  1.0
  Ni  Ni8  1  -0.00000000  -0.00000000  0.50000000  1.0

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