Yb2Cu3Ru

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294860 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Yb2Cu3Ru

MP-ID

mp-3294860

Elements

Sites

Density

11.1321

g/cm³

Volume

190.27

Å³

Cell a

5.1442

Cell b

4.9766

Cell c

8.4920

α Angle

90.00

β Angle

90.00

γ Angle

118.93

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
10.42	8.4920	6.9	(0,0,1)
19.72	4.5024	2.7	(1,0,0)
20.39	4.3557	11.3	(1,-1,0)
20.92	4.2460	3.6	(0,0,2)
22.35	3.9779	1.6	(1,0,1)
22.95	3.8756	9.3	(1,-1,1)
28.90	3.0890	8.0	(1,0,2)
29.38	3.0404	12.8	(1,-1,2)
34.91	2.5703	65.0	(2,-1,0)
36.10	2.4883	24.2	(1,-2,0)
37.53	2.3964	64.2	(1,0,3)
37.91	2.3735	100.0	(1,-1,3)
40.05	2.2512	13.6	(2,0,0)
41.05	2.1988	99.5	(2,-1,2)
41.46	2.1778	14.2	(2,-2,0)
41.50	2.1760	32.7	(2,0,1)
42.09	2.1468	55.3	(1,-2,2)
42.58	2.1230	13.8	(0,0,4)
42.87	2.1096	70.1	(2,-2,1)
45.61	1.9889	1.7	(2,0,2)
46.89	1.9378	1.4	(2,-2,2)
46.89	1.9378	1.4	(0,2,2)
47.34	1.9202	4.0	(1,0,4)
47.65	1.9084	5.6	(1,-1,4)

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Energy Properties

Formation Energy/atom

-0.29818

eV/atom

Energy/atom

-22.13546

eV/atom

Energy above Hull

0.0409

eV/atom

Uncorrected Energy

-22.1355

eV/atom

Volume/atom

15.86

Å³

c/a Ratio

1.6508

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0044

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.500

Element Family

3d-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

2.6653

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.899%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4259

smaller = more stable mixing

VEC

11.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.602

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Related Tasks

Related computation task IDs (1)

aaahfmbk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294860

Reference Citation

The crystal structure and related material properties of Yb2Cu3Ru were obtained from the Materials Project database (MP-ID: mp-3294860, 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…

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Raw CIF Data

# generated using pymatgen
data_Yb2Cu3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14419636
_cell_length_b   4.97657772
_cell_length_c   8.49197791
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.92786036
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Cu3Ru
_chemical_formula_sum   'Yb4 Cu6 Ru2'
_cell_volume   190.27384527
_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  0.32495828  0.66248014  0.43473424  1.0
  Yb  Yb1  1  0.67127419  0.33563659  0.56351857  1.0
  Yb  Yb2  1  0.67127419  0.33563659  0.93648143  1.0
  Yb  Yb3  1  0.32495828  0.66248014  0.06526576  1.0
  Cu  Cu4  1  0.99902338  0.99951169  0.49948082  1.0
  Cu  Cu5  1  0.99902338  0.99951169  0.00051918  1.0
  Cu  Cu6  1  0.32705702  0.16352901  0.25000000  1.0
  Cu  Cu7  1  0.17371560  0.83869353  0.75000000  1.0
  Cu  Cu8  1  0.17371560  0.33502206  0.75000000  1.0
  Cu  Cu9  1  0.68084466  0.84042233  0.75000000  1.0
  Ru  Ru10  1  0.82707722  0.17060366  0.25000000  1.0
  Ru  Ru11  1  0.82707722  0.65647356  0.25000000  1.0

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