Y2Ru3W

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202879 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Y2Ru3W

MP-ID

mp-3202879

Elements

Sites

Density

10.0623

g/cm³

Volume

109.72

Å³

Cell a

5.1636

Cell b

5.1636

Cell c

5.1636

α Angle

65.86

β Angle

65.86

γ Angle

65.86

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
19.69	4.5093	48.1	(1,0,0)
23.51	3.7848	6.3	(1,1,0)
31.88	2.8071	40.2	(1,0,-1)
35.02	2.5621	1.7	(1,1,2)
35.02	2.5621	3.3	(2,1,1)
37.75	2.3831	8.2	(1,1,-1)
37.75	2.3831	16.3	(1,-1,1)
39.14	2.3014	100.0	(2,1,0)
39.14	2.3014	20.0	(0,2,1)
39.99	2.2547	25.3	(0,0,2)
39.99	2.2547	50.6	(2,0,0)
41.81	2.1605	45.9	(2,2,1)
45.11	2.0097	19.7	(2,2,2)
48.08	1.8924	18.4	(2,2,0)
50.22	1.8167	5.7	(2,0,-1)
50.22	1.8167	2.9	(2,-1,0)
52.02	1.7579	1.7	(2,1,-1)
56.30	1.6341	1.5	(3,2,1)
56.69	1.6237	1.6	(3,2,2)
56.81	1.6207	2.6	(1,1,-2)
56.81	1.6207	5.2	(2,-1,-1)
58.85	1.5691	1.6	(3,1,0)
61.71	1.5031	5.2	(0,0,3)
61.71	1.5031	25.9	(2,2,-1)

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Energy Properties

Formation Energy/atom

-0.30134

eV/atom

Energy/atom

-28.34611

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.3461

eV/atom

Volume/atom

18.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6306

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.005750

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

0.5526

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.097%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4841

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.334

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)

aaahafzr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202879

Reference Citation

The crystal structure and related material properties of Y2Ru3W were obtained from the Materials Project database (MP-ID: mp-3202879, 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_Y2Ru3W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16359627
_cell_length_b   5.16359614
_cell_length_c   5.16359677
_cell_angle_alpha   65.86344193
_cell_angle_beta   65.86344262
_cell_angle_gamma   65.86343967
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Ru3W
_chemical_formula_sum   'Y2 Ru3 W1'
_cell_volume   109.71967592
_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  0.12755380  0.12755380  0.12755380  1.0
  Y  Y1  1  0.87244620  0.87244620  0.87244620  1.0
  Ru  Ru2  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru3  1  0.00000000  0.50000000  0.50000000  1.0
  Ru  Ru4  1  0.50000000  0.50000000  0.00000000  1.0
  W  W5  1  0.50000000  0.50000000  0.50000000  1.0

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