SmSiAg

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-972524 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

SmSiAg

MP-ID

mp-972524

Elements

Sites

Density

7.5668

g/cm³

Volume

188.50

Å³

Cell a

7.1413

Cell b

7.1413

Cell c

4.2680

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

Yes

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
20.81	4.2680	3.6	(0,0,0,1)
24.94	3.5706	17.1	(1,-2,1,0)
24.94	3.5706	17.1	(2,-1,-1,0)
24.94	3.5706	17.1	(1,1,-2,0)
25.36	3.5127	10.3	(1,-1,0,1)
25.36	3.5127	10.3	(0,1,-1,-1)
25.36	3.5127	10.3	(1,-1,0,-1)
25.36	3.5127	20.6	(1,0,-1,-1)
25.36	3.5127	10.3	(1,0,-1,1)
28.87	3.0923	9.4	(2,-2,0,0)
28.87	3.0923	9.4	(0,2,-2,0)
28.87	3.0923	9.4	(2,0,-2,0)
32.70	2.7386	50.0	(1,-2,1,1)
32.70	2.7386	100.0	(2,-1,-1,1)
32.70	2.7386	50.0	(2,-1,-1,-1)
32.70	2.7386	50.0	(1,1,-2,-1)
32.70	2.7386	50.0	(1,1,-2,1)
35.86	2.5041	33.3	(2,-2,0,1)
35.86	2.5041	33.3	(0,2,-2,-1)
35.86	2.5041	33.3	(2,-2,0,-1)
35.86	2.5041	33.3	(0,2,-2,1)
35.86	2.5041	66.5	(2,0,-2,1)
38.51	2.3375	26.6	(2,-3,1,0)
38.51	2.3375	26.6	(1,-3,2,0)

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Energy Properties

Formation Energy/atom

-0.61663

eV/atom

Energy/atom

-20.57082

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5708

eV/atom

Volume/atom

20.94

Å³

c/a Ratio

0.5977

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

0.333

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

2.7131

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.805%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3514

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.788

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Sm-rich Multi-Component

Matrix Element

Sm · 0.333

Related Tasks

Related computation task IDs (5)

aaadndqr aaadsswp aaaelxrb aaaeucwo aaafiydj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972524

Reference Citation

The crystal structure and related material properties of SmSiAg were obtained from the Materials Project database (MP-ID: mp-972524, 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_SmSiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14126651
_cell_length_b   7.14127639
_cell_length_c   4.26795956
_cell_angle_alpha   90.00005593
_cell_angle_beta   89.99997783
_cell_angle_gamma   120.00011534
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmSiAg
_chemical_formula_sum   'Sm3 Si3 Ag3'
_cell_volume   188.49572542
_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  0.58258148  0.00001208  0.50000000  1.0
  Sm  Sm1  1  0.41743880  0.41743880  0.50000100  1.0
  Sm  Sm2  1  0.00001208  0.58258148  0.50000100  1.0
  Si  Si3  1  0.66667678  0.33334270  0.00000100  1.0
  Si  Si4  1  0.33334370  0.66667678  -0.00000000  1.0
  Si  Si5  1  0.00000993  0.00000893  0.50000100  1.0
  Ag  Ag6  1  0.24773214  0.00001306  0.00000000  1.0
  Ag  Ag7  1  0.00001306  0.24773114  -0.00000000  1.0
  Ag  Ag8  1  0.75229202  0.75229102  0.00000000  1.0

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