Lu2BeRu2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201261 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Lu2BeRu2

MP-ID

mp-3201261

Elements

Sites

Density

10.9345

g/cm³

Volume

85.21

Å³

Cell a

5.4119

Cell b

5.4119

Cell c

5.4119

α Angle

143.87

β Angle

110.62

γ Angle

80.80

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
17.98	4.9346	18.2	(0,1,-1)
21.56	4.1212	4.1	(1,1,-1)
28.72	3.1083	8.3	(1,0,-1)
28.99	3.0803	7.9	(1,-1,1)
30.33	2.9472	79.3	(0,0,1)
35.78	2.5093	32.4	(1,2,-2)
36.41	2.4673	100.0	(0,2,-2)
37.52	2.3973	16.5	(1,1,-2)
37.52	2.3973	49.4	(2,0,-1)
41.26	2.1879	56.4	(2,-1,0)
42.52	2.1260	58.0	(2,1,-2)
43.94	2.0606	15.2	(2,2,-2)
45.52	1.9926	2.3	(1,-2,2)
52.22	1.7516	16.4	(1,-1,2)
54.32	1.6888	5.1	(2,2,-3)
54.70	1.6781	20.1	(1,-1,-1)
55.90	1.6449	8.3	(0,3,-3)
57.14	1.6121	10.7	(0,2,-3)
57.14	1.6121	10.7	(3,-1,0)
57.91	1.5925	12.3	(2,3,-3)
58.06	1.5887	1.3	(1,0,-2)
60.07	1.5401	15.1	(2,-2,2)
63.09	1.4736	1.9	(0,0,2)
67.10	1.3949	2.6	(2,1,-3)

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Energy Properties

Formation Energy/atom

-0.49842

eV/atom

Energy/atom

-26.76778

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.7678

eV/atom

Volume/atom

17.04

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.6023

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.126%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4211

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.631

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.400

Related Tasks

Related computation task IDs (1)

aaahadpl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201261

Reference Citation

The crystal structure and related material properties of Lu2BeRu2 were obtained from the Materials Project database (MP-ID: mp-3201261, 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_Lu2BeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41188719
_cell_length_b   5.41188687
_cell_length_c   5.41188752
_cell_angle_alpha   143.87340770
_cell_angle_beta   110.61557880
_cell_angle_gamma   80.80398726
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2BeRu2
_chemical_formula_sum   'Lu2 Be1 Ru2'
_cell_volume   85.20823469
_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  0.70410875  0.20410975  0.49999900  1.0
  Lu  Lu1  1  0.29589025  0.79589125  0.50000100  1.0
  Be  Be2  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru3  1  0.75246546  0.50000000  0.25246546  1.0
  Ru  Ru4  1  0.24753354  0.50000100  0.74753454  1.0

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