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Yb2BRu2

High-Entropy Materials HEA Traditional Materials TRA

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

Basic Information

Formula
Yb2BRu2
MP-ID
mp-3251761
Elements
3
Sites
5
Density
11.5383
g/cm³
Volume
80.45
ų
Cell a
5.5017
Å
Cell b
5.5017
Å
Cell c
5.5017
Å
α Angle
147.34
°
β Angle
114.25
°
γ Angle
75.37
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

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
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.437
Family
Yb-rich Multi-Component
Matrix Element
Yb · 0.400

Related Tasks

Related computation task IDs (1)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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