Sm3Th11Ru6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296953 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Sm3Th11Ru6

MP-ID

mp-3296953

Elements

Sites

Density

11.0798

g/cm³

Volume

541.02

Å³

Cell a

9.8043

Cell b

9.8555

Cell c

6.4681

α Angle

89.85

β Angle

90.22

γ Angle

120.04

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
10.37	8.5315	15.7	(0,1,0)
10.39	8.5145	1.3	(1,-1,0)
10.42	8.4872	4.3	(1,0,0)
13.69	6.4680	1.7	(0,0,1)
17.19	5.1597	6.8	(1,-1,-1)
17.20	5.1560	6.0	(0,1,1)
17.21	5.1519	8.5	(1,0,-1)
17.25	5.1412	1.3	(1,-1,1)
17.26	5.1369	1.7	(1,0,1)
18.00	4.9277	10.2	(1,-2,0)
18.06	4.9118	2.2	(1,1,0)
20.82	4.2658	1.6	(0,2,0)
20.87	4.2572	1.2	(2,-2,0)
22.72	3.9143	1.3	(1,1,-1)
22.75	3.9092	1.7	(1,1,1)
25.00	3.5622	11.0	(2,-2,-1)
25.00	3.5622	19.7	(0,2,1)
25.01	3.5599	12.1	(0,2,-1)
25.06	3.5531	16.0	(2,0,-1)
25.08	3.5500	14.4	(2,-2,1)
25.13	3.5432	9.2	(2,0,1)
27.58	3.2340	19.7	(0,0,2)
27.65	3.2267	23.9	(1,-3,0)
27.67	3.2239	22.5	(2,-3,0)

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Energy Properties

Formation Energy/atom

-0.41700

eV/atom

Energy/atom

-52.91569

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-52.9157

eV/atom

Volume/atom

27.05

Å³

c/a Ratio

0.6597

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0184

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.550

Element Family

Actinide

Solute Fraction

0.450

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9746

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1026

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.961%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4275

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8871

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.522

Family

Th-rich Multi-Component

Matrix Element

Th · 0.550

Related Tasks

Related computation task IDs (1)

aaahfpdx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296953

Reference Citation

The crystal structure and related material properties of Sm3Th11Ru6 were obtained from the Materials Project database (MP-ID: mp-3296953, 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_Sm3Th11Ru6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.80428114
_cell_length_b   9.85544827
_cell_length_c   6.46806637
_cell_angle_alpha   89.85361146
_cell_angle_beta   90.22348782
_cell_angle_gamma   120.04100300
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Th11Ru6
_chemical_formula_sum   'Sm3 Th11 Ru6'
_cell_volume   541.02114809
_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  0.46230628  0.53591796  0.29883711  1.0
  Sm  Sm1  1  0.07124014  0.53423815  0.29999737  1.0
  Sm  Sm2  1  0.92761403  0.46346786  0.79908282  1.0
  Th  Th3  1  0.24859915  0.12559933  0.51121264  1.0
  Th  Th4  1  0.54003079  0.07754968  0.80142866  1.0
  Th  Th5  1  0.75047574  0.87525378  0.01214066  1.0
  Th  Th6  1  0.66679155  0.33313930  0.27380198  1.0
  Th  Th7  1  0.12457760  0.87414164  0.00987569  1.0
  Th  Th8  1  0.46184798  0.92188345  0.30185865  1.0
  Th  Th9  1  0.53839951  0.46356794  0.80331723  1.0
  Th  Th10  1  0.87732755  0.12584342  0.51277146  1.0
  Th  Th11  1  0.12365907  0.25004907  0.01098277  1.0
  Th  Th12  1  0.87506863  0.75001920  0.50939104  1.0
  Th  Th13  1  0.33333691  0.66621442  0.77226404  1.0
  Ru  Ru14  1  0.81114861  0.63317857  0.04251802  1.0
  Ru  Ru15  1  0.81064193  0.17782204  0.04528817  1.0
  Ru  Ru16  1  0.63241333  0.82151375  0.54508691  1.0
  Ru  Ru17  1  0.37222114  0.18657094  0.03974070  1.0
  Ru  Ru18  1  0.18197483  0.36135342  0.55167043  1.0
  Ru  Ru19  1  0.19032424  0.82267706  0.54272765  1.0

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