YbCo2(B2Ru)2

High-Entropy Materials HEA

MP-ID: mp-3296039 · Space group: P4_2 (#77)

Materials Project API

Basic Information

Formula

YbCo2(B2Ru)2

MP-ID

mp-3296039

Elements

Sites

Density

9.0214

g/cm³

Volume

197.43

Å³

Cell a

7.1052

Cell b

7.1052

Cell c

3.9107

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2

Point Group

Crystal System

Tetragonal

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
12.46	7.1052	7.3	(1,0,0)
25.07	3.5526	14.9	(2,0,0)
26.01	3.4260	36.3	(1,0,1)
28.08	3.1776	1.7	(2,1,0)
28.93	3.0860	13.7	(1,1,1)
34.10	2.6296	2.5	(2,0,1)
35.74	2.5121	11.2	(2,2,0)
36.43	2.4661	100.0	(2,1,1)
37.99	2.3684	1.9	(3,0,0)
40.13	2.2469	65.0	(3,1,0)
42.78	2.1136	18.0	(2,2,1)
44.73	2.0259	6.9	(3,0,1)
46.06	1.9706	1.2	(3,2,0)
46.44	1.9553	6.3	(0,0,2)
46.62	1.9482	8.6	(3,1,1)
48.27	1.8853	16.7	(1,0,2)
50.06	1.8222	6.1	(1,1,2)
51.44	1.7763	1.9	(4,0,0)
51.96	1.7598	20.1	(3,2,1)
53.15	1.7233	1.2	(4,1,0)
53.49	1.7130	4.1	(2,0,2)
58.06	1.5888	8.4	(4,2,0)
58.53	1.5770	10.1	(4,1,1)
59.95	1.5430	4.5	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.51834

eV/atom

Energy/atom

-16.43304

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4330

eV/atom

Volume/atom

10.97

Å³

c/a Ratio

0.5504

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8436

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

0.8992

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.813%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3141

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.165

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnut

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296039

Reference Citation

The crystal structure and related material properties of YbCo2(B2Ru)2 were obtained from the Materials Project database (MP-ID: mp-3296039, 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_YbCo2(B2Ru)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.10521331
_cell_length_b   7.10521331
_cell_length_c   3.91068066
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbCo2(B2Ru)2
_chemical_formula_sum   'Yb2 Co4 B8 Ru4'
_cell_volume   197.42702194
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.08708209  1.0
  Yb  Yb1  1  0.50000000  0.50000000  0.58708209  1.0
  Co  Co2  1  0.61979793  0.11905987  0.37622272  1.0
  Co  Co3  1  0.38020207  0.88094013  0.37622272  1.0
  Co  Co4  1  0.61905987  0.88020207  0.87622272  1.0
  Co  Co5  1  0.38094013  0.11979793  0.87622272  1.0
  B  B6  1  0.34170589  0.81927567  0.87978336  1.0
  B  B7  1  0.65829411  0.18072433  0.87978336  1.0
  B  B8  1  0.31927567  0.15829411  0.37978336  1.0
  B  B9  1  0.68072433  0.84170589  0.37978336  1.0
  B  B10  1  0.17390745  0.72329050  0.59801172  1.0
  B  B11  1  0.82609255  0.27670950  0.59801172  1.0
  B  B12  1  0.22329050  0.32609255  0.09801172  1.0
  B  B13  1  0.77670950  0.67390745  0.09801172  1.0
  Ru  Ru14  1  0.84382592  0.38437383  0.10244015  1.0
  Ru  Ru15  1  0.15617408  0.61562617  0.10244015  1.0
  Ru  Ru16  1  0.88437383  0.65617408  0.60244015  1.0
  Ru  Ru17  1  0.11562617  0.34382592  0.60244015  1.0

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