ThSi2Ru3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025056 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

ThSi2Ru3

MP-ID

mp-1025056

Elements

Sites

Density

9.8242

g/cm³

Volume

99.96

Å³

Cell a

5.6450

Cell b

5.6450

Cell c

3.6223

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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 22)

2θ	d (Å)	I	hkl
18.15	4.8888	14.2	(1,0,-1,0)
30.72	2.9104	100.0	(1,0,-1,1)
31.70	2.8225	16.3	(2,-1,-1,0)
36.77	2.4444	89.3	(2,0,-2,0)
40.52	2.2264	78.9	(2,-1,-1,1)
44.73	2.0262	5.0	(2,0,-2,1)
49.32	1.8478	2.8	(3,-1,-2,0)
50.38	1.8111	16.5	(0,0,0,2)
53.99	1.6983	2.2	(1,0,-1,2)
55.86	1.6460	38.0	(3,-1,-2,1)
56.47	1.6296	3.3	(3,0,-3,0)
60.76	1.5243	5.4	(2,-1,-1,2)
62.50	1.4861	22.1	(3,0,-3,1)
63.98	1.4552	35.4	(2,0,-2,2)
66.22	1.4113	21.7	(4,-2,-2,0)
73.17	1.2934	1.9	(3,-1,-2,2)
74.76	1.2699	16.1	(4,-1,-3,1)
78.21	1.2222	9.9	(4,0,-4,0)
79.05	1.2114	2.6	(3,0,-3,2)
82.24	1.1722	6.3	(1,0,-1,3)
87.66	1.1132	20.8	(4,-2,-2,2)
87.97	1.1101	9.0	(2,-1,-1,3)

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Energy Properties

Formation Energy/atom

-0.78960

eV/atom

Energy/atom

-28.67234

eV/atom

Energy above Hull

0.0377

eV/atom

Uncorrected Energy

-8.4353

eV/atom

Volume/atom

16.66

Å³

c/a Ratio

0.6417

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

K_VRH

193.609

GPa

G_VRH

95.922

GPa

Young's Modulus E

246.978

GPa

Poisson Ratio ν

0.287

Pugh Ratio K/G

2.018

Vickers Hardness Est.

9.694

GPa

Ductility

Brittle

Anisotropy

0.082

Lame λ

129.661

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

5.5734

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.511%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3202

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.347

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.466

Family

Interstitial Alloy

Matrix Element

Ru · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0820

Homogeneous Poisson ν

0.2870

Debye Temperature

479.4

Sound Velocity

3,484.7

m/s

Homogeneity

0.2870

Related Tasks

Related computation task IDs (5)

aaacjatt aaadcnyy aaadtafq aaaeurfi aaafijzu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025056

Reference Citation

The crystal structure and related material properties of ThSi2Ru3 were obtained from the Materials Project database (MP-ID: mp-1025056, 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_ThSi2Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64503996
_cell_length_b   5.64503996
_cell_length_c   3.62227100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999954
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThSi2Ru3
_chemical_formula_sum   'Th1 Si2 Ru3'
_cell_volume   99.96445759
_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
  Th  Th0  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si1  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si2  1  0.66666700  0.33333300  0.00000000  1.0
  Ru  Ru3  1  0.00000000  0.50000000  0.50000000  1.0
  Ru  Ru4  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru5  1  0.50000000  0.00000000  0.50000000  1.0

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