Sm2Th2Zn3Si5

High-Entropy Materials HEA

MP-ID: mp-3295663 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Sm2Th2Zn3Si5

MP-ID

mp-3295663

Elements

Sites

Density

7.4425

g/cm³

Volume

245.75

Å³

Cell a

4.1250

Cell b

4.1250

Cell c

16.6772

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

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
10.61	8.3386	4.6	(0,0,0,2)
21.31	4.1693	7.9	(0,0,0,4)
24.93	3.5723	38.1	(1,0,-1,0)
27.16	3.2837	7.0	(1,0,-1,2)
33.02	2.7128	100.0	(1,0,-1,4)
41.15	2.1937	2.1	(1,0,-1,6)
43.41	2.0847	10.8	(0,0,0,8)
43.90	2.0625	32.7	(2,-1,-1,0)
45.29	2.0022	1.0	(2,-1,-1,2)
49.29	1.8487	4.0	(1,1,-2,4)
49.29	1.8487	2.0	(2,-1,-1,4)
50.70	1.8005	11.0	(1,0,-1,8)
51.14	1.7862	1.9	(0,2,-2,0)
51.14	1.7862	3.8	(2,0,-2,0)
56.01	1.6418	7.4	(0,2,-2,4)
56.01	1.6418	14.9	(2,0,-2,4)
61.35	1.5112	1.1	(1,0,-1,10)
63.45	1.4662	20.8	(2,-1,-1,8)
69.27	1.3564	1.5	(0,2,-2,8)
69.27	1.3564	3.0	(2,0,-2,8)
69.63	1.3502	3.1	(2,1,-3,0)
69.63	1.3502	1.6	(3,-1,-2,0)
73.06	1.2952	9.2	(1,0,-1,12)
73.76	1.2845	13.2	(2,1,-3,4)

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Energy Properties

Formation Energy/atom

-0.71012

eV/atom

Energy/atom

-23.79487

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.7949

eV/atom

Volume/atom

20.48

Å³

c/a Ratio

4.0430

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

Si · 0.417

Element Family

Metalloid-Nonmetal

Solute Fraction

0.583

Interstitial Fraction

0.417

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3086

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8797

J/mol·K

Ω Parameter

2.7018

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.063%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2893

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.850

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9440

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295663

Reference Citation

The crystal structure and related material properties of Sm2Th2Zn3Si5 were obtained from the Materials Project database (MP-ID: mp-3295663, 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_Sm2Th2Zn3Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12496789
_cell_length_b   4.12496834
_cell_length_c   16.67716896
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999645
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2Th2Zn3Si5
_chemical_formula_sum   'Sm2 Th2 Zn3 Si5'
_cell_volume   245.75036270
_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  0.33333300  0.66666700  0.11822408  1.0
  Sm  Sm1  1  0.33333300  0.66666700  0.62663704  1.0
  Th  Th2  1  0.33333300  0.66666700  0.37310596  1.0
  Th  Th3  1  0.33333300  0.66666700  0.88138940  1.0
  Zn  Zn4  1  0.66666700  0.33333300  0.50226815  1.0
  Zn  Zn5  1  0.00000000  0.00000000  0.24567660  1.0
  Zn  Zn6  1  0.00000000  0.00000000  0.74924285  1.0
  Si  Si7  1  0.66666700  0.33333300  0.24875279  1.0
  Si  Si8  1  0.66666700  0.33333300  0.74970307  1.0
  Si  Si9  1  0.00000000  0.00000000  0.00256237  1.0
  Si  Si10  1  0.00000000  0.00000000  0.50058114  1.0
  Si  Si11  1  0.66666700  0.33333300  0.00185655  1.0

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