Yb2CuIr

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865845 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Yb2CuIr

MP-ID

mp-865845

Elements

Sites

Density

13.2022

g/cm³

Volume

75.70

Å³

Cell a

4.7483

Cell b

4.7483

Cell c

4.7483

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 10)

2θ	d (Å)	I	hkl
22.94	3.8769	9.4	(1,1,1)
26.55	3.3575	2.4	(1,1,0)
37.90	2.3741	100.0	(2,1,1)
44.76	2.0247	5.1	(2,2,1)
54.67	1.6788	17.4	(2,2,0)
60.06	1.5405	2.3	(3,2,2)
68.45	1.3707	35.3	(3,3,2)
73.25	1.2923	1.7	(3,3,3)
81.00	1.1871	11.1	(4,2,2)
85.56	1.1351	1.8	(4,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.76590

eV/atom

Energy/atom

-34.83212

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.8321

eV/atom

Volume/atom

18.92

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

69.855

GPa

G_VRH

33.640

GPa

Young's Modulus E

86.961

GPa

Poisson Ratio ν

0.293

Pugh Ratio K/G

2.077

Vickers Hardness Est.

3.652

GPa

Ductility

Brittle

Anisotropy

0.762

Lame λ

47.428

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

5.0342

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.127%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4867

smaller = more stable mixing

VEC

12.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.701

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7620

Homogeneous Poisson ν

0.2930

Debye Temperature

264.6

Sound Velocity

1,781.3

m/s

Homogeneity

0.2930

Related Tasks

Related computation task IDs (5)

aaachymo aaadwkpb aaaetfga aaafjcyw aaahbach

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865845

Reference Citation

The crystal structure and related material properties of Yb2CuIr were obtained from the Materials Project database (MP-ID: mp-865845, 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_Yb2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74824806
_cell_length_b   4.74824806
_cell_length_c   4.74824806
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2CuIr
_chemical_formula_sum   'Yb2 Cu1 Ir1'
_cell_volume   75.69813867
_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  0.25000000  0.25000000  0.25000000  1.0
  Yb  Yb1  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link