YSi2Ru3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1024974 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

YSi2Ru3

MP-ID

mp-1024974

Elements

Sites

Density

7.6101

g/cm³

Volume

97.82

Å³

Cell a

3.6356

Cell b

5.5739

Cell c

5.5739

α Angle

120.00

β Angle

90.00

γ Angle

90.00

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 24)

2θ	d (Å)	I	hkl
18.38	4.8271	11.6	(0,1,-1,0)
24.49	3.6356	26.8	(1,0,-1,0)
30.79	2.9040	95.0	(1,1,-2,0)
32.12	2.7870	3.2	(0,1,-1,1)
37.25	2.4136	95.2	(0,2,-2,0)
37.25	2.4136	47.6	(0,2,-2,-2)
40.80	2.2118	100.0	(1,1,-2,1)
45.09	2.0108	73.1	(1,2,-3,0)
49.99	1.8245	1.5	(0,2,-2,1)
50.19	1.8178	30.0	(2,0,-2,0)
53.90	1.7012	1.2	(2,1,-3,0)
56.43	1.6307	22.0	(1,2,-3,1)
56.43	1.6307	11.0	(1,3,-4,-2)
63.19	1.4714	26.6	(1,0,-1,3)
64.14	1.4520	56.1	(2,2,-4,0)
67.18	1.3935	12.2	(0,2,-2,2)
67.18	1.3935	24.5	(0,4,-4,-2)
72.67	1.3012	7.4	(1,2,-3,2)
75.70	1.2563	13.4	(1,3,-4,1)
79.41	1.2068	10.0	(0,4,-4,0)
79.41	1.2068	5.0	(0,4,-4,-4)
81.97	1.1754	5.4	(3,1,-4,0)
84.61	1.1453	7.7	(1,4,-5,0)
84.61	1.1453	3.9	(1,4,-5,-4)

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Energy Properties

Formation Energy/atom

-0.66128

eV/atom

Energy/atom

-8.19177

eV/atom

Energy above Hull

0.0953

eV/atom

Uncorrected Energy

-8.1918

eV/atom

Volume/atom

16.30

Å³

c/a Ratio

1.5332

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0168

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000170

μB/Å³

Elastic Properties

Elastic data not available

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

0.6592

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.511%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3475

smaller = more stable mixing

VEC

5.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.624

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.455

Family

Interstitial Alloy

Matrix Element

Ru · 0.500

Related Tasks

Related computation task IDs (5)

aaadmjcu aaadsmtk aaaeuikr aaaezzvx aaafdggw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024974

Reference Citation

The crystal structure and related material properties of YSi2Ru3 were obtained from the Materials Project database (MP-ID: mp-1024974, 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_YSi2Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63554800
_cell_length_b   5.57388971
_cell_length_c   5.57388971
_cell_angle_alpha   119.99999653
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSi2Ru3
_chemical_formula_sum   'Y1 Si2 Ru3'
_cell_volume   97.81766052
_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
  Y  Y0  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si1  1  0.00000000  0.33333300  0.66666700  1.0
  Si  Si2  1  0.00000000  0.66666700  0.33333300  1.0
  Ru  Ru3  1  0.50000000  0.50000000  0.00000000  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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