Lu2CoRu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865325 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Lu2CoRu

MP-ID

mp-865325

Elements

Sites

Density

12.1219

g/cm³

Volume

69.85

Å³

Cell a

4.6228

Cell b

4.6228

Cell c

4.6228

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 8)

2θ	d (Å)	I	hkl
23.57	3.7745	1.6	(1,1,1)
27.28	3.2688	15.6	(1,1,0)
38.97	2.3114	100.0	(2,1,1)
48.22	1.8872	4.7	(2,2,2)
56.29	1.6344	17.0	(2,2,0)
63.65	1.4619	6.5	(3,2,1)
70.58	1.3345	34.3	(3,3,2)
83.68	1.1557	10.9	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.38248

eV/atom

Energy/atom

-6.74528

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.0707

eV/atom

Volume/atom

17.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

118.848

GPa

G_VRH

56.419

GPa

Young's Modulus E

146.133

GPa

Poisson Ratio ν

0.295

Pugh Ratio K/G

2.107

Vickers Hardness Est.

5.852

GPa

Ductility

Brittle

Anisotropy

0.184

Lame λ

81.235

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 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

5.3883

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.088%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4013

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.299

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

Lu-rich Multi-Component

Matrix Element

Lu · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1840

Homogeneous Poisson ν

0.2950

Debye Temperature

406.6

Sound Velocity

2,408.2

m/s

Homogeneity

0.2950

Related Tasks

Related computation task IDs (5)

aaadnwvk aaadwkwk aaaemmkp aaaesgrg aaafizvo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865325

Reference Citation

The crystal structure and related material properties of Lu2CoRu were obtained from the Materials Project database (MP-ID: mp-865325, 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_Lu2CoRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62277890
_cell_length_b   4.62277890
_cell_length_c   4.62277890
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2CoRu
_chemical_formula_sum   'Lu2 Co1 Ru1'
_cell_volume   69.85449702
_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
  Lu  Lu0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Lu  Lu1  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co2  1  0.24999900  0.24999900  0.24999900  1.0
  Ru  Ru3  1  0.75000000  0.75000000  0.75000000  1.0

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