Yb2Co4B4Ir

High-Entropy Materials HEA

MP-ID: mp-3249878 · Space group: Fmmm (#69)

Materials Project API

Basic Information

Formula

Yb2Co4B4Ir

MP-ID

mp-3249878

Elements

Sites

Density

10.6770

g/cm³

Volume

127.11

Å³

Cell a

7.1122

Cell b

5.8503

Cell c

5.3959

α Angle

78.34

β Angle

53.67

γ Angle

47.99

Space Group

Fmmm

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
16.80	5.2770	4.6	(1,1,0)
18.61	4.7683	25.4	(1,0,1)
25.17	3.5379	3.9	(2,1,1)
32.40	2.7631	100.0	(2,2,1)
33.98	2.6385	1.2	(2,2,0)
35.54	2.5257	7.9	(0,1,1)
37.73	2.3842	40.1	(2,0,2)
39.02	2.3086	14.2	(3,2,1)
39.56	2.2782	1.1	(1,0,-1)
40.41	2.2320	33.0	(1,1,2)
40.41	2.2320	33.0	(1,-1,0)
42.29	2.1371	28.0	(3,2,2)
42.29	2.1371	28.0	(3,1,1)
44.05	2.0557	1.4	(2,2,2)
47.66	1.9082	5.3	(3,2,0)
47.66	1.9082	1.8	(2,3,0)
49.99	1.8245	4.3	(2,1,-1)
49.99	1.8245	4.3	(2,3,1)
51.99	1.7590	5.4	(3,3,0)
52.80	1.7338	2.1	(2,1,3)
52.80	1.7338	2.1	(2,-1,1)
53.80	1.7040	1.1	(3,3,2)
53.80	1.7040	1.1	(3,1,0)
55.32	1.6607	4.1	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.56806

eV/atom

Energy/atom

-19.45355

eV/atom

Energy above Hull

0.0117

eV/atom

Uncorrected Energy

-19.4536

eV/atom

Volume/atom

11.56

Å³

c/a Ratio

0.7587

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.364

Element Family

3d-TM

Solute Fraction

0.636

Interstitial Fraction

0.364

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2637

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5060

J/mol·K

Ω Parameter

0.7326

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.572%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3553

smaller = more stable mixing

VEC

7.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.902

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9115

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxni

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249878

Reference Citation

The crystal structure and related material properties of Yb2Co4B4Ir were obtained from the Materials Project database (MP-ID: mp-3249878, 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_Yb2Co4B4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11218368
_cell_length_b   5.85027747
_cell_length_c   5.39593885
_cell_angle_alpha   78.34106883
_cell_angle_beta   53.66822980
_cell_angle_gamma   47.99068709
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Co4B4Ir
_chemical_formula_sum   'Yb2 Co4 B4 Ir1'
_cell_volume   127.10651413
_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  0.85377929  0.85377729  0.14622171  1.0
  Yb  Yb1  1  0.14622171  0.14622071  0.85377929  1.0
  Co  Co2  1  0.49999900  0.50000100  0.00000000  1.0
  Co  Co3  1  0.24999900  0.25000100  0.25000000  1.0
  Co  Co4  1  0.00000000  0.00000000  0.50000100  1.0
  Co  Co5  1  0.75000000  0.75000100  0.75000000  1.0
  B  B6  1  0.46354954  0.79997745  0.20002155  1.0
  B  B7  1  0.20002155  0.53645046  0.46354854  1.0
  B  B8  1  0.79997945  0.46354754  0.53645146  1.0
  B  B9  1  0.53645146  0.20002055  0.79997945  1.0
  Ir  Ir10  1  0.50000100  0.49999900  0.50000000  1.0

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