Yb2Os3Ru

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293962 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Yb2Os3Ru

MP-ID

mp-3293962

Elements

Sites

Density

16.3516

g/cm³

Volume

206.73

Å³

Cell a

5.1838

Cell b

5.1838

Cell c

8.8840

α Angle

90.00

β Angle

90.00

γ Angle

120.01

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
19.99	4.4420	20.9	(0,0,0,2)
22.19	4.0069	2.1	(1,-1,0,1)
22.19	4.0065	4.1	(1,0,-1,1)
28.26	3.1576	3.2	(1,-1,0,2)
28.26	3.1574	6.3	(1,0,-1,2)
34.61	2.5919	15.4	(2,-1,-1,0)
34.61	2.5916	7.7	(1,1,-2,0)
36.34	2.4720	40.1	(1,-1,0,3)
36.34	2.4719	80.2	(1,0,-1,3)
40.17	2.2447	9.2	(2,-2,0,0)
40.18	2.2445	18.3	(2,0,-2,0)
40.29	2.2387	83.0	(2,-1,-1,2)
40.29	2.2385	41.5	(1,1,-2,2)
40.62	2.2210	30.9	(0,0,0,4)
41.49	2.1763	50.0	(2,-2,0,1)
41.50	2.1761	100.0	(2,0,-2,1)
45.26	2.0034	7.6	(2,-2,0,2)
45.27	2.0033	15.1	(2,0,-2,2)
45.57	1.9907	3.7	(1,-1,0,4)
45.57	1.9907	7.5	(1,0,-1,4)
51.06	1.7889	3.3	(2,-2,0,3)
51.06	1.7888	6.6	(2,0,-2,3)
54.40	1.6865	1.3	(2,-1,-1,4)
55.63	1.6521	1.1	(1,0,-1,5)

Get direct link

Energy Properties

Formation Energy/atom

-0.46956

eV/atom

Energy/atom

-43.37605

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.3761

eV/atom

Volume/atom

17.23

Å³

c/a Ratio

1.7138

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0167

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.808%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5185

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Os-rich Multi-Component

Matrix Element

Os · 0.500

Related Tasks

Related computation task IDs (1)

aaahfksw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293962

Reference Citation

The crystal structure and related material properties of Yb2Os3Ru were obtained from the Materials Project database (MP-ID: mp-3293962, 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_Yb2Os3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18374708
_cell_length_b   5.18374709
_cell_length_c   8.88403449
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00683209
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Os3Ru
_chemical_formula_sum   'Yb4 Os6 Ru2'
_cell_volume   206.72765266
_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
  Yb  Yb0  1  0.66665213  0.33334787  0.56425906  1.0
  Yb  Yb1  1  0.33334787  0.66665213  0.43574094  1.0
  Yb  Yb2  1  0.33334787  0.66665213  0.06425906  1.0
  Yb  Yb3  1  0.66665213  0.33334787  0.93574094  1.0
  Os  Os4  1  0.17064717  0.34129508  0.75000000  1.0
  Os  Os5  1  0.17062638  0.82937362  0.75000000  1.0
  Os  Os6  1  0.65870492  0.82935283  0.75000000  1.0
  Os  Os7  1  0.82935283  0.65870492  0.25000000  1.0
  Os  Os8  1  0.82937362  0.17062638  0.25000000  1.0
  Os  Os9  1  0.34129508  0.17064717  0.25000000  1.0
  Ru  Ru10  1  0.00000000  0.00000000  0.50000000  1.0
  Ru  Ru11  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link