SmEuZn2Ni5

High-Entropy Materials HEA

MP-ID: mp-3292592 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

SmEuZn2Ni5

MP-ID

mp-3292592

Elements

Sites

Density

8.8990

g/cm³

Volume

271.17

Å³

Cell a

5.1460

Cell b

5.1460

Cell c

12.1915

α Angle

77.82

β Angle

77.82

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
20.08	4.4218	4.2	(1,0,0)
22.56	3.9413	3.2	(0,0,3)
26.64	3.3465	1.5	(1,0,-2)
30.24	2.9560	5.2	(0,0,4)
32.25	2.7754	43.3	(1,0,-3)
34.33	2.6125	35.8	(1,1,-3)
34.87	2.5730	21.0	(2,1,1)
34.87	2.5730	42.1	(1,-1,0)
40.57	2.2239	28.1	(2,0,1)
40.57	2.2239	14.1	(0,2,1)
40.81	2.2109	7.0	(2,0,0)
40.81	2.2109	3.5	(0,2,0)
40.97	2.2026	1.5	(1,1,-4)
40.97	2.2026	3.0	(1,0,5)
41.80	2.1611	5.4	(2,2,0)
41.93	2.1545	20.0	(2,1,-2)
41.93	2.1545	100.0	(2,1,4)
42.52	2.1259	2.2	(2,0,-1)
42.52	2.1259	1.1	(0,2,-1)
44.41	2.0398	6.9	(2,2,-1)
44.41	2.0398	3.5	(0,2,3)
45.56	1.9910	12.0	(2,0,-2)
45.56	1.9910	6.0	(0,2,-2)
45.71	1.9850	1.9	(1,0,-5)

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Energy Properties

Formation Energy/atom

-0.30679

eV/atom

Energy/atom

-16.52718

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.5272

eV/atom

Volume/atom

15.06

Å³

c/a Ratio

2.3691

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.7594

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.050740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.556

Element Family

3d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

2.9781

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.527%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2898

smaller = more stable mixing

VEC

9.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfise

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292592

Reference Citation

The crystal structure and related material properties of SmEuZn2Ni5 were obtained from the Materials Project database (MP-ID: mp-3292592, 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_SmEuZn2Ni5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14602030
_cell_length_b   5.14601928
_cell_length_c   12.19153100
_cell_angle_alpha   77.81616674
_cell_angle_beta   77.81616920
_cell_angle_gamma   59.99999422
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmEuZn2Ni5
_chemical_formula_sum   'Sm2 Eu2 Zn4 Ni10'
_cell_volume   271.16698367
_cell_formula_units_Z   2
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  0.85328383  0.85328383  0.44015052  1.0
  Sm  Sm1  1  0.14671617  0.14671617  0.55984948  1.0
  Eu  Eu2  1  0.95087773  0.95087773  0.14736682  1.0
  Eu  Eu3  1  0.04912227  0.04912227  0.85263318  1.0
  Zn  Zn4  1  0.72278110  0.72278110  0.83165871  1.0
  Zn  Zn5  1  0.27721890  0.27721890  0.16834129  1.0
  Zn  Zn6  1  0.61094174  0.61094174  0.16717479  1.0
  Zn  Zn7  1  0.38905826  0.38905826  0.83282521  1.0
  Ni  Ni8  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni9  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni10  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni11  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni12  1  0.38945079  0.38945079  0.33385966  1.0
  Ni  Ni13  1  0.88723876  0.38945079  0.33385966  1.0
  Ni  Ni14  1  0.38945079  0.88723876  0.33385966  1.0
  Ni  Ni15  1  0.61054921  0.61054921  0.66614034  1.0
  Ni  Ni16  1  0.11276124  0.61054921  0.66614034  1.0
  Ni  Ni17  1  0.61054921  0.11276124  0.66614034  1.0

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