SmY3(Si5Os3)2

High-Entropy Materials HEA

MP-ID: mp-3296368 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

SmY3(Si5Os3)2

MP-ID

mp-3296368

Elements

Sites

Density

9.1898

g/cm³

Volume

332.35

Å³

Cell a

8.1066

Cell b

8.1176

Cell c

5.7984

α Angle

70.58

β Angle

70.56

γ Angle

93.96

Space Group

Point Group

Crystal System

Triclinic

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
11.80	7.4980	1.8	(0,1,0)
11.82	7.4867	2.5	(1,0,0)
14.94	5.9308	10.8	(1,-1,0)
17.03	5.2059	1.4	(0,1,1)
17.03	5.2055	6.1	(1,0,1)
17.52	5.0626	1.0	(0,0,1)
18.36	4.8322	25.1	(1,1,0)
23.09	3.8519	4.5	(1,-1,1)
23.11	3.8491	4.5	(1,-1,-1)
23.73	3.7490	13.0	(0,2,0)
23.77	3.7434	14.4	(2,0,0)
24.31	3.6614	100.0	(1,-2,0)
24.34	3.6575	86.0	(2,-1,0)
24.66	3.6105	26.9	(0,1,-1)
24.67	3.6081	38.9	(1,0,-1)
25.61	3.4786	13.5	(1,2,1)
25.63	3.4763	22.0	(2,1,1)
27.31	3.2659	1.5	(1,-2,-1)
28.70	3.1101	18.1	(1,2,0)
28.73	3.1076	24.7	(2,1,0)
30.14	2.9654	37.5	(2,-2,0)
30.87	2.8967	36.4	(1,1,2)
32.72	2.7372	5.1	(1,-2,1)
32.76	2.7341	1.5	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.78623

eV/atom

Energy/atom

-25.60237

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6024

eV/atom

Volume/atom

16.62

Å³

c/a Ratio

0.7153

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1421

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4956

J/mol·K

Ω Parameter

0.9476

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.970%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3474

smaller = more stable mixing

VEC

5.150

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.768

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8239

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfohk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296368

Reference Citation

The crystal structure and related material properties of SmY3(Si5Os3)2 were obtained from the Materials Project database (MP-ID: mp-3296368, 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_SmY3(Si5Os3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.10661030
_cell_length_b   8.11756828
_cell_length_c   5.79841855
_cell_angle_alpha   70.58346263
_cell_angle_beta   70.55828816
_cell_angle_gamma   93.95879305
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmY3(Si5Os3)2
_chemical_formula_sum   'Sm1 Y3 Si10 Os6'
_cell_volume   332.35115584
_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  0.60155312  0.86815175  0.25468797  1.0
  Y  Y1  1  0.86756138  0.60275087  0.75360057  1.0
  Y  Y2  1  0.39844774  0.13181586  0.74571311  1.0
  Y  Y3  1  0.13187168  0.39748331  0.24656735  1.0
  Si  Si4  1  0.06554680  0.25981083  0.83450830  1.0
  Si  Si5  1  0.73876968  0.93499269  0.66587457  1.0
  Si  Si6  1  0.93602248  0.73918653  0.16524520  1.0
  Si  Si7  1  0.26168411  0.06617234  0.33350919  1.0
  Si  Si8  1  0.20854501  0.79285282  0.74684629  1.0
  Si  Si9  1  0.79266799  0.20828865  0.25180168  1.0
  Si  Si10  1  0.51206303  0.48738159  0.74933721  1.0
  Si  Si11  1  0.48639195  0.51061597  0.25231331  1.0
  Si  Si12  1  0.77254529  0.22802185  0.74802310  1.0
  Si  Si13  1  0.22632418  0.77266762  0.25122994  1.0
  Os  Os14  1  0.25373647  0.54085746  0.63340670  1.0
  Os  Os15  1  0.45587437  0.74333548  0.87027595  1.0
  Os  Os16  1  0.74535762  0.45843936  0.36685763  1.0
  Os  Os17  1  0.54357261  0.25701900  0.13076916  1.0
  Os  Os18  1  0.00397249  0.99645437  0.74971883  1.0
  Os  Os19  1  0.99749499  0.00370365  0.24971096  1.0

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