SmAlCuSi

High-Entropy Materials HEA

MP-ID: mp-3249558 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

SmAlCuSi

MP-ID

mp-3249558

Elements

Sites

Density

6.1302

g/cm³

Volume

145.72

Å³

Cell a

9.0363

Cell b

9.0363

Cell c

4.0259

α Angle

90.00

β Angle

90.00

γ Angle

153.69

Space Group

Cmcm

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
10.05	8.7991	1.6	(1,-1,0)
20.18	4.3996	30.5	(2,-2,0)
22.19	4.0055	15.0	(1,0,0)
24.31	3.6609	16.6	(1,-1,1)
30.09	2.9701	35.4	(2,-2,1)
30.48	2.9330	6.1	(3,-3,0)
31.51	2.8395	30.1	(1,0,1)
31.51	2.8395	30.1	(0,1,1)
33.51	2.6743	31.0	(3,-2,0)
33.51	2.6743	31.0	(2,-3,0)
34.73	2.5832	100.0	(2,-1,1)
37.96	2.3706	14.9	(3,-3,1)
40.49	2.2276	5.4	(3,-2,1)
42.12	2.1451	5.7	(4,-3,0)
44.03	2.0567	27.6	(1,1,0)
45.04	2.0130	25.8	(0,0,2)
47.08	1.9304	31.4	(4,-4,1)
48.88	1.8632	6.3	(3,-1,0)
49.82	1.8305	5.9	(2,-2,2)
50.76	1.7986	3.7	(1,0,2)
50.93	1.7931	2.5	(2,0,1)
50.93	1.7931	2.5	(0,2,1)
51.77	1.7660	9.0	(5,-4,0)
51.77	1.7660	9.0	(4,-5,0)

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Energy Properties

Formation Energy/atom

-0.67228

eV/atom

Energy/atom

-14.69368

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.6937

eV/atom

Volume/atom

18.21

Å³

c/a Ratio

0.4455

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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 · 0.250

Element Family

Lanthanide

Solute Fraction

0.750

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

2.1913

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.018%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2987

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxba

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249558

Reference Citation

The crystal structure and related material properties of SmAlCuSi were obtained from the Materials Project database (MP-ID: mp-3249558, 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_SmAlCuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03627565
_cell_length_b   9.03627509
_cell_length_c   4.02593926
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.68726406
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmAlCuSi
_chemical_formula_sum   'Sm2 Al2 Cu2 Si2'
_cell_volume   145.71857574
_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  0.90113286  0.09886714  0.75000000  1.0
  Sm  Sm1  1  0.09886714  0.90113286  0.25000000  1.0
  Al  Al2  1  0.24958451  0.75041549  0.75000000  1.0
  Al  Al3  1  0.75041549  0.24958451  0.25000000  1.0
  Cu  Cu4  1  0.66824395  0.33175605  0.75000000  1.0
  Cu  Cu5  1  0.33175605  0.66824395  0.25000000  1.0
  Si  Si6  1  0.53727278  0.46272722  0.75000000  1.0
  Si  Si7  1  0.46272722  0.53727278  0.25000000  1.0

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