Y2Os3Ru

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201869 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Y2Os3Ru

MP-ID

mp-3201869

Elements

Sites

Density

13.1237

g/cm³

Volume

214.99

Å³

Cell a

5.2467

Cell b

5.2467

Cell c

9.0182

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
19.54	4.5438	9.0	(1,0,-1,0)
19.69	4.5091	38.4	(0,0,0,2)
21.90	4.0578	12.2	(1,0,-1,1)
21.90	4.0578	6.1	(0,1,-1,1)
27.88	3.2006	1.2	(1,0,-1,2)
34.18	2.6233	2.7	(2,-1,-1,0)
35.82	2.5071	49.3	(1,0,-1,3)
39.67	2.2719	13.0	(2,0,-2,0)
39.75	2.2675	60.8	(2,-1,-1,2)
39.99	2.2546	24.7	(0,0,0,4)
40.97	2.2031	100.0	(2,0,-2,1)
44.66	2.0289	27.1	(2,0,-2,2)
44.88	2.0196	9.3	(1,0,-1,4)
50.34	1.8125	21.2	(2,0,-2,3)
53.35	1.7174	2.9	(3,-1,-2,0)
53.60	1.7099	1.1	(1,1,-2,4)
54.38	1.6871	2.0	(3,-1,-2,1)
57.42	1.6049	1.1	(2,1,-3,2)
57.60	1.6003	3.6	(2,0,-2,4)
61.72	1.5030	6.1	(0,0,0,6)
62.26	1.4912	5.5	(3,-1,-2,3)
62.26	1.4912	10.9	(2,1,-3,3)
64.95	1.4358	14.3	(3,0,-3,2)
66.15	1.4126	31.2	(2,0,-2,5)

Get direct link

Energy Properties

Formation Energy/atom

-0.36910

eV/atom

Energy/atom

-37.87034

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.8703

eV/atom

Volume/atom

17.92

Å³

c/a Ratio

1.7188

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.500

Element Family

5d-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

0.5987

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.238%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4620

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.740

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

Os-rich Multi-Component

Matrix Element

Os · 0.500

Related Tasks

Related computation task IDs (1)

aaahaemv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201869

Reference Citation

The crystal structure and related material properties of Y2Os3Ru were obtained from the Materials Project database (MP-ID: mp-3201869, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Y2Os3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24668880
_cell_length_b   5.24668846
_cell_length_c   9.01822105
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000217
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Os3Ru
_chemical_formula_sum   'Y4 Os6 Ru2'
_cell_volume   214.99189156
_cell_formula_units_Z   2
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  0.66666600  0.33333300  0.06658622  1.0
  Y  Y1  1  0.66666600  0.33333300  0.43341378  1.0
  Y  Y2  1  0.33333400  0.66666800  0.56658522  1.0
  Y  Y3  1  0.33333400  0.66666800  0.93341478  1.0
  Os  Os4  1  0.17033334  0.34066667  0.25000000  1.0
  Os  Os5  1  0.17033434  0.82966566  0.25000000  1.0
  Os  Os6  1  0.65933233  0.82966566  0.25000000  1.0
  Os  Os7  1  0.34066567  0.17033234  0.75000000  1.0
  Os  Os8  1  0.82966666  0.17033234  0.75000000  1.0
  Os  Os9  1  0.82966566  0.65933333  0.75000000  1.0
  Ru  Ru10  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru11  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link