Sm3AlSiRh2

High-Entropy Materials HEA

MP-ID: mp-3296276 · Space group: Pbcm (#57)

Materials Project API

Basic Information

Formula

Sm3AlSiRh2

MP-ID

mp-3296276

Elements

Sites

Density

7.8037

g/cm³

Volume

605.99

Å³

Cell a

5.6257

Cell b

7.9931

Cell c

13.4765

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcm

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
15.75	5.6257	3.8	(1,0,0)
19.29	4.6005	4.9	(1,1,0)
20.57	4.3185	4.5	(1,0,2)
22.24	3.9965	7.2	(0,2,0)
23.21	3.8316	12.0	(0,2,1)
23.41	3.7994	34.9	(1,1,2)
25.92	3.4374	37.0	(0,2,2)
26.46	3.3691	14.0	(0,0,4)
27.37	3.2581	1.5	(1,2,0)
27.76	3.2140	2.2	(1,1,3)
28.18	3.1669	16.2	(1,2,1)
29.93	2.9859	24.8	(0,2,3)
30.48	2.9332	14.7	(1,2,2)
30.94	2.8904	13.2	(1,0,4)
31.81	2.8128	4.1	(2,0,0)
32.95	2.7182	56.7	(1,1,4)
33.78	2.6533	43.1	(2,1,0)
33.99	2.6374	45.1	(1,2,3)
34.45	2.6034	41.9	(2,1,1)
34.83	2.5759	52.1	(0,2,4)
36.39	2.4688	7.1	(2,1,2)
37.34	2.4080	64.2	(1,3,0)
37.96	2.3704	6.6	(1,3,1)
38.44	2.3421	15.6	(1,2,4)

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Energy Properties

Formation Energy/atom

-0.91646

eV/atom

Energy/atom

-22.77034

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.7703

eV/atom

Volume/atom

21.64

Å³

c/a Ratio

2.3955

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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 · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

4.2108

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.565%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4704

smaller = more stable mixing

VEC

6.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.009

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfodw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296276

Reference Citation

The crystal structure and related material properties of Sm3AlSiRh2 were obtained from the Materials Project database (MP-ID: mp-3296276, 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_Sm3AlSiRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62567723
_cell_length_b   7.99307981
_cell_length_c   13.47645560
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3AlSiRh2
_chemical_formula_sum   'Sm12 Al4 Si4 Rh8'
_cell_volume   605.98886630
_cell_formula_units_Z   4
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  0.63586383  0.25430811  0.25000000  1.0
  Sm  Sm1  1  0.36413617  0.74569189  0.75000000  1.0
  Sm  Sm2  1  0.36413617  0.75430811  0.25000000  1.0
  Sm  Sm3  1  0.63586383  0.24569189  0.75000000  1.0
  Sm  Sm4  1  0.14369145  0.39728377  0.10223486  1.0
  Sm  Sm5  1  0.85630855  0.60271623  0.89776514  1.0
  Sm  Sm6  1  0.85630855  0.60271623  0.60223486  1.0
  Sm  Sm7  1  0.85630855  0.89728377  0.39776514  1.0
  Sm  Sm8  1  0.14369145  0.39728377  0.39776514  1.0
  Sm  Sm9  1  0.14369145  0.10271623  0.60223486  1.0
  Sm  Sm10  1  0.14369145  0.10271623  0.89776514  1.0
  Sm  Sm11  1  0.85630855  0.89728377  0.10223486  1.0
  Al  Al12  1  0.62060911  0.25000000  0.00000000  1.0
  Al  Al13  1  0.37939089  0.75000000  0.00000000  1.0
  Al  Al14  1  0.37939089  0.75000000  0.50000000  1.0
  Al  Al15  1  0.62060911  0.25000000  0.50000000  1.0
  Si  Si16  1  0.14642607  0.10585668  0.25000000  1.0
  Si  Si17  1  0.85357393  0.89414332  0.75000000  1.0
  Si  Si18  1  0.85357393  0.60585668  0.25000000  1.0
  Si  Si19  1  0.14642607  0.39414332  0.75000000  1.0
  Rh  Rh20  1  0.36165701  0.03028082  0.09292420  1.0
  Rh  Rh21  1  0.63834299  0.96971918  0.90707580  1.0
  Rh  Rh22  1  0.63834299  0.96971918  0.59292420  1.0
  Rh  Rh23  1  0.63834299  0.53028082  0.40707580  1.0
  Rh  Rh24  1  0.36165701  0.03028082  0.40707580  1.0
  Rh  Rh25  1  0.36165701  0.46971918  0.59292420  1.0
  Rh  Rh26  1  0.36165701  0.46971918  0.90707580  1.0
  Rh  Rh27  1  0.63834299  0.53028082  0.09292420  1.0

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