SmY2(CdNi)2

High-Entropy Materials HEA

MP-ID: mp-3253048 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

SmY2(CdNi)2

MP-ID

mp-3253048

Elements

Sites

Density

7.1102

g/cm³

Volume

156.56

Å³

Cell a

11.1345

Cell b

11.1345

Cell c

3.7528

α Angle

90.00

β Angle

90.00

γ Angle

160.34

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
16.16	5.4855	1.6	(2,-2,0)
25.08	3.5508	2.1	(1,-1,1)
26.42	3.3739	1.1	(2,-1,0)
26.42	3.3739	1.1	(1,-2,0)
28.82	3.0973	8.3	(2,-2,1)
31.12	2.8738	23.6	(3,-2,0)
31.12	2.8738	23.6	(2,-3,0)
33.81	2.6515	100.0	(1,0,1)
34.24	2.6191	84.4	(3,-3,1)
35.79	2.5090	3.5	(2,-1,1)
35.79	2.5090	3.5	(1,-2,1)
37.17	2.4187	19.8	(4,-3,0)
37.17	2.4187	19.8	(3,-4,0)
39.50	2.2817	4.7	(3,-2,1)
39.50	2.2817	4.7	(2,-3,1)
41.14	2.1942	10.9	(5,-5,0)
44.13	2.0524	5.3	(5,-4,0)
44.57	2.0331	1.5	(4,-3,1)
44.57	2.0331	1.5	(3,-4,1)
47.84	1.9013	21.7	(1,1,0)
48.52	1.8764	20.8	(0,0,2)
49.87	1.8285	6.6	(6,-6,0)
50.70	1.8007	6.3	(5,-4,1)
51.75	1.7664	1.4	(6,-5,0)

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Energy Properties

Formation Energy/atom

-0.40108

eV/atom

Energy/atom

-19.62016

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6202

eV/atom

Volume/atom

22.37

Å³

c/a Ratio

0.3370

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0351

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.286

Element Family

4d-TM

Solute Fraction

0.714

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.9022

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.452%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3071

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.062

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdcfg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253048

Reference Citation

The crystal structure and related material properties of SmY2(CdNi)2 were obtained from the Materials Project database (MP-ID: mp-3253048, 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_SmY2(CdNi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.13452580
_cell_length_b   11.13452507
_cell_length_c   3.75281947
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   160.33605963
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmY2(CdNi)2
_chemical_formula_sum   'Sm1 Y2 Cd2 Ni2'
_cell_volume   156.56317119
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Y  Y1  1  0.82401698  0.17598302  0.00000000  1.0
  Y  Y2  1  0.17598302  0.82401698  0.00000000  1.0
  Cd  Cd3  1  0.41028295  0.58971705  0.50000000  1.0
  Cd  Cd4  1  0.58971705  0.41028295  0.50000000  1.0
  Ni  Ni5  1  0.28077146  0.71922854  0.50000000  1.0
  Ni  Ni6  1  0.71922854  0.28077146  0.50000000  1.0

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