Y2MoRu3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203161 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Y2MoRu3

MP-ID

mp-3203161

Elements

Sites

Density

8.7897

g/cm³

Volume

109.00

Å³

Cell a

5.1350

Cell b

5.1350

Cell c

5.1350

α Angle

66.42

β Angle

66.42

γ Angle

66.42

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
19.68	4.5102	14.9	(1,0,0)
22.35	3.9775	3.9	(1,1,1)
31.82	2.8126	24.7	(1,0,-1)
35.28	2.5440	13.8	(1,2,1)
35.28	2.5440	6.9	(2,1,1)
37.69	2.3866	56.7	(1,1,-1)
39.23	2.2965	100.0	(2,1,0)
39.98	2.2551	67.8	(2,0,0)
42.17	2.1432	36.3	(2,2,1)
45.62	1.9888	17.3	(2,2,2)
48.23	1.8867	12.5	(2,2,0)
50.13	1.8198	2.0	(2,0,-1)
53.78	1.7047	1.1	(3,1,1)
56.69	1.6239	4.5	(2,-1,-1)
58.95	1.5669	1.5	(0,1,3)
58.95	1.5669	7.6	(3,1,0)
61.70	1.5034	25.4	(3,0,0)
63.85	1.4578	10.3	(2,0,3)
63.85	1.4578	10.3	(3,2,0)
65.44	1.4262	2.8	(3,3,2)
66.49	1.4063	31.2	(2,0,-2)
67.01	1.3966	3.7	(1,3,3)
67.01	1.3966	7.4	(3,3,1)
71.11	1.3258	2.5	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.29497

eV/atom

Energy/atom

-24.12377

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.1238

eV/atom

Volume/atom

18.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0123

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

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

0.000

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

0.5141

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.097%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4575

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.026

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Ru-rich Multi-Component

Matrix Element

Ru · 0.500

Related Tasks

Related computation task IDs (1)

aaahagkn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203161

Reference Citation

The crystal structure and related material properties of Y2MoRu3 were obtained from the Materials Project database (MP-ID: mp-3203161, 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_Y2MoRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13499842
_cell_length_b   5.13499866
_cell_length_c   5.13499894
_cell_angle_alpha   66.42339147
_cell_angle_beta   66.42339584
_cell_angle_gamma   66.42339432
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MoRu3
_chemical_formula_sum   'Y2 Mo1 Ru3'
_cell_volume   108.99853136
_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  0.12773730  0.12773730  0.12773730  1.0
  Y  Y1  1  0.87226270  0.87226270  0.87226270  1.0
  Mo  Mo2  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru3  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru4  1  0.00000000  0.50000000  0.50000000  1.0
  Ru  Ru5  1  0.50000000  0.50000000  0.00000000  1.0

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