La3Yb6DyRu4

High-Entropy Materials HEA

MP-ID: mp-3295756 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

La3Yb6DyRu4

MP-ID

mp-3295756

Elements

Sites

Density

8.9680

g/cm³

Volume

374.35

Å³

Cell a

8.5982

Cell b

8.5982

Cell c

7.3381

α Angle

83.38

β Angle

83.38

γ Angle

44.06

Space Group

Point Group

Crystal System

Monoclinic

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
14.83	5.9730	2.0	(1,0,0)
18.77	4.7281	1.5	(1,0,1)
19.66	4.5152	23.5	(1,0,-1)
24.45	3.6406	2.8	(0,0,2)
25.63	3.4752	1.0	(1,1,2)
26.03	3.4230	2.5	(2,1,-1)
27.66	3.2253	5.0	(1,-1,0)
28.10	3.1756	46.8	(1,0,2)
28.23	3.1611	17.7	(1,1,-2)
29.32	3.0458	9.7	(1,0,-2)
30.31	2.9489	72.0	(1,-1,1)
31.26	2.8614	20.7	(2,2,2)
31.31	2.8571	44.0	(2,1,2)
31.50	2.8403	100.0	(3,2,0)
31.85	2.8098	16.0	(2,0,1)
32.53	2.7521	26.9	(3,2,1)
32.95	2.7187	18.5	(0,2,-1)
32.95	2.7187	18.5	(2,0,-1)
34.01	2.6362	13.3	(3,3,0)
34.55	2.5958	18.5	(1,2,-2)
34.55	2.5958	18.5	(2,1,-2)
35.17	2.5514	36.1	(3,2,-1)
35.53	2.5264	29.7	(2,2,-2)
35.93	2.4993	22.1	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.34285

eV/atom

Energy/atom

-31.92074

eV/atom

Energy above Hull

0.0180

eV/atom

Uncorrected Energy

-31.9207

eV/atom

Volume/atom

26.74

Å³

c/a Ratio

0.8534

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3065

J/mol·K

Ω Parameter

2.4312

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.488%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4924

smaller = more stable mixing

VEC

9.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.743

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8942

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnjw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295756

Reference Citation

The crystal structure and related material properties of La3Yb6DyRu4 were obtained from the Materials Project database (MP-ID: mp-3295756, 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_La3Yb6DyRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59822173
_cell_length_b   8.59822225
_cell_length_c   7.33810173
_cell_angle_alpha   83.38337977
_cell_angle_beta   83.38337493
_cell_angle_gamma   44.06243056
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Yb6DyRu4
_chemical_formula_sum   'La3 Yb6 Dy1 Ru4'
_cell_volume   374.35227688
_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
  La  La0  1  0.99593045  0.19521121  0.09141372  1.0
  La  La1  1  0.80478879  0.00406955  0.40858628  1.0
  La  La2  1  0.56071573  0.43928427  0.75000000  1.0
  Yb  Yb3  1  0.19696498  0.98067548  0.58188413  1.0
  Yb  Yb4  1  0.01932452  0.80303502  0.91811587  1.0
  Yb  Yb5  1  0.20749142  0.36572243  0.32333906  1.0
  Yb  Yb6  1  0.63427757  0.79250858  0.17666094  1.0
  Yb  Yb7  1  0.79922740  0.63296476  0.67944396  1.0
  Yb  Yb8  1  0.36703524  0.20077260  0.82055604  1.0
  Dy  Dy9  1  0.43515989  0.56484011  0.25000000  1.0
  Ru  Ru10  1  0.15530162  0.63161847  0.56685462  1.0
  Ru  Ru11  1  0.36838153  0.84469838  0.93314538  1.0
  Ru  Ru12  1  0.83529238  0.37989252  0.40622349  1.0
  Ru  Ru13  1  0.62010748  0.16470762  0.09377651  1.0

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