Yb6CuRu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3252264 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Yb6CuRu

MP-ID

mp-3252264

Elements

Sites

Density

9.1223

g/cm³

Volume

218.96

Å³

Cell a

6.6445

Cell b

6.6445

Cell c

9.1667

α Angle

90.00

β Angle

90.00

γ Angle

147.25

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
9.65	9.1667	5.7	(0,0,1)
13.89	6.3749	17.6	(1,-1,0)
16.94	5.2337	2.2	(1,-1,1)
23.91	3.7214	7.8	(1,-1,2)
24.77	3.5949	3.2	(1,0,0)
26.64	3.3467	17.7	(1,0,1)
27.99	3.1874	22.2	(2,-2,0)
29.67	3.0106	29.3	(2,-2,1)
31.63	2.8286	80.5	(1,0,2)
31.84	2.8106	34.2	(2,-1,0)
31.84	2.8106	34.2	(1,-2,0)
32.49	2.7554	100.0	(1,-1,3)
33.34	2.6871	39.9	(2,-1,1)
33.34	2.6871	39.9	(1,-2,1)
34.27	2.6168	17.7	(2,-2,2)
37.54	2.3960	21.2	(2,-1,2)
38.67	2.3282	42.6	(1,0,3)
39.32	2.2917	7.3	(0,0,4)
40.91	2.2058	1.1	(2,-2,3)
41.89	2.1566	1.9	(1,-1,4)
42.90	2.1081	6.0	(3,-2,0)
43.73	2.0701	5.2	(3,-3,1)
43.76	2.0686	10.7	(2,-1,3)
44.08	2.0545	4.6	(3,-2,1)

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Energy Properties

Formation Energy/atom

-0.18068

eV/atom

Energy/atom

-32.11163

eV/atom

Energy above Hull

0.0441

eV/atom

Uncorrected Energy

-32.1116

eV/atom

Volume/atom

27.37

Å³

c/a Ratio

1.3796

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

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

Yb · 0.750

Element Family

Lanthanide

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

9.2150

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.653%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4181

smaller = more stable mixing

VEC

12.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.750

Related Tasks

Related computation task IDs (1)

aaahdbbc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252264

Reference Citation

The crystal structure and related material properties of Yb6CuRu were obtained from the Materials Project database (MP-ID: mp-3252264, 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_Yb6CuRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64446088
_cell_length_b   6.64446051
_cell_length_c   9.16666186
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   147.24581855
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb6CuRu
_chemical_formula_sum   'Yb6 Cu1 Ru1'
_cell_volume   218.95593776
_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
  Yb  Yb0  1  0.65212624  0.34787476  0.05633392  1.0
  Yb  Yb1  1  0.92371047  0.07629153  0.25000000  1.0
  Yb  Yb2  1  0.65212624  0.34787476  0.44366508  1.0
  Yb  Yb3  1  0.35096011  0.64904089  0.57635808  1.0
  Yb  Yb4  1  0.07707252  0.92292948  0.75000000  1.0
  Yb  Yb5  1  0.35096011  0.64904089  0.92364092  1.0
  Cu  Cu6  1  0.25678515  0.74321585  0.25000000  1.0
  Ru  Ru7  1  0.73626516  0.26373584  0.75000000  1.0

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