SmCdCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079797 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

SmCdCu

MP-ID

mp-1079797

Elements

Sites

Density

8.3757

g/cm³

Volume

194.08

Å³

Cell a

7.5249

Cell b

7.5249

Cell c

3.9579

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

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
23.65	3.7624	4.7	(2,-1,-1,0)
26.35	3.3828	4.4	(1,0,-1,1)
27.37	3.2584	8.1	(2,0,-2,0)
32.84	2.7269	100.0	(2,-1,-1,1)
35.69	2.5156	81.1	(2,0,-2,1)
36.48	2.4631	57.5	(3,-1,-2,0)
41.57	2.1722	21.2	(3,0,-3,0)
43.26	2.0912	14.2	(3,-1,-2,1)
45.85	1.9789	22.7	(0,0,0,2)
48.38	1.8812	2.6	(4,-2,-2,0)
50.50	1.8074	13.0	(4,-1,-3,0)
52.23	1.7515	1.3	(2,-1,-1,2)
53.97	1.6991	2.2	(4,-2,-2,1)
54.23	1.6914	2.5	(2,0,-2,2)
55.93	1.6441	24.2	(4,-1,-3,1)
56.48	1.6292	3.6	(4,0,-4,0)
59.96	1.5427	26.2	(3,-1,-2,2)
61.56	1.5065	2.9	(4,0,-4,1)
62.08	1.4950	2.4	(5,-2,-3,0)
63.60	1.4629	11.4	(3,0,-3,2)
65.66	1.4221	3.1	(5,-1,-4,0)
66.90	1.3986	24.4	(5,-2,-3,1)
68.86	1.3635	1.8	(4,-2,-2,2)
70.35	1.3383	2.1	(5,-4,-1,1)

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Energy Properties

Formation Energy/atom

-0.26300

eV/atom

Energy/atom

-3.52227

eV/atom

Energy above Hull

0.0070

eV/atom

Uncorrected Energy

-20.5335

eV/atom

Volume/atom

21.56

Å³

c/a Ratio

0.5260

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

7.5290

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.138%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3068

smaller = more stable mixing

VEC

9.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.333

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.385

Family

Sm-rich Multi-Component

Matrix Element

Sm · 0.333

Related Tasks

Related computation task IDs (5)

aaadnbrt aaadsyql aaaekqyu aaaermif aaafcrve

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079797

Reference Citation

The crystal structure and related material properties of SmCdCu were obtained from the Materials Project database (MP-ID: mp-1079797, 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_SmCdCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52485758
_cell_length_b   7.52485758
_cell_length_c   3.95787634
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000140
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmCdCu
_chemical_formula_sum   'Sm3 Cd3 Cu3'
_cell_volume   194.08385765
_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  0.41263617  0.41263617  0.50000000  1.0
  Sm  Sm1  1  0.58736383  -0.00000000  0.50000000  1.0
  Sm  Sm2  1  -0.00000000  0.58736383  0.50000000  1.0
  Cd  Cd3  1  0.75248293  0.75248293  0.00000000  1.0
  Cd  Cd4  1  0.24751707  0.00000000  0.00000000  1.0
  Cd  Cd5  1  0.00000000  0.24751707  -0.00000000  1.0
  Cu  Cu6  1  0.66666700  0.33333300  -0.00000000  1.0
  Cu  Cu7  1  0.33333300  0.66666700  0.00000000  1.0
  Cu  Cu8  1  -0.00000000  0.00000000  0.50000000  1.0

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