Yb2BRu2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3251761 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Yb2BRu2

MP-ID

mp-3251761

Elements

Sites

Density

11.5383

g/cm³

Volume

80.45

Å³

Cell a

5.5017

Cell b

5.5017

Cell c

5.5017

α Angle

147.34

β Angle

114.25

γ Angle

75.37

Space Group

Immm

Point Group

mmm

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
18.01	4.9256	8.1	(0,1,-1)
20.40	4.3539	11.2	(1,1,-1)
29.92	2.9865	10.7	(1,-1,1)
30.67	2.9151	16.5	(1,0,-1)
32.60	2.7471	99.6	(0,0,1)
34.35	2.6107	34.8	(1,2,-2)
36.48	2.4628	80.6	(0,2,-2)
36.48	2.4628	80.6	(2,0,0)
38.76	2.3233	100.0	(1,1,-2)
41.48	2.1770	42.9	(2,2,-2)
42.72	2.1168	31.5	(2,1,-2)
42.72	2.1168	31.5	(1,2,-1)
43.38	2.0861	15.2	(0,1,-2)
43.38	2.0861	45.5	(2,-1,0)
46.81	1.9409	3.0	(1,-2,2)
53.72	1.7062	23.0	(2,2,-3)
54.83	1.6742	17.4	(1,-1,2)
54.92	1.6720	14.6	(2,3,-3)
56.01	1.6419	5.3	(0,3,-3)
59.12	1.5627	38.7	(0,2,-3)
59.79	1.5468	22.6	(1,-1,-1)
61.06	1.5176	1.3	(3,2,-3)
62.16	1.4933	19.7	(2,-2,2)
68.29	1.3735	1.1	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.51542

eV/atom

Energy/atom

-26.76625

eV/atom

Energy above Hull

0.0469

eV/atom

Uncorrected Energy

-26.7663

eV/atom

Volume/atom

16.09

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

Yb · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.200

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

4.4194

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.353%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5161

smaller = more stable mixing

VEC

9.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.873

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.437

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.400

Related Tasks

Related computation task IDs (1)

aaahdaht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251761

Reference Citation

The crystal structure and related material properties of Yb2BRu2 were obtained from the Materials Project database (MP-ID: mp-3251761, 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_Yb2BRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50167385
_cell_length_b   5.50167388
_cell_length_c   5.50167426
_cell_angle_alpha   147.34174530
_cell_angle_beta   114.24646872
_cell_angle_gamma   75.37054608
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2BRu2
_chemical_formula_sum   'Yb2 B1 Ru2'
_cell_volume   80.45298930
_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  0.71708529  0.21708429  0.50000100  1.0
  Yb  Yb1  1  0.28291571  0.78291571  0.50000000  1.0
  B  B2  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru3  1  0.75915666  0.50000000  0.25915666  1.0
  Ru  Ru4  1  0.24084434  0.50000000  0.74084434  1.0

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