Yb2BeIr2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3252026 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Yb2BeIr2

MP-ID

mp-3252026

Elements

Sites

Density

14.0683

g/cm³

Volume

87.29

Å³

Cell a

5.5057

Cell b

5.5057

Cell c

5.5057

α Angle

143.46

β Angle

116.14

γ Angle

75.88

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
18.34	4.8370	10.5	(1,0,0)
20.45	4.3422	4.5	(1,1,-1)
27.81	3.2076	37.6	(1,0,-1)
30.10	2.9694	21.8	(0,0,1)
30.10	2.9694	21.8	(1,-1,0)
34.60	2.5922	8.8	(2,1,-1)
34.60	2.5922	8.8	(1,2,-2)
36.66	2.4511	21.4	(1,1,-2)
36.66	2.4511	21.4	(2,0,-1)
37.18	2.4185	100.0	(2,0,0)
40.68	2.2180	34.5	(2,1,-2)
40.68	2.2180	34.5	(1,2,-1)
41.60	2.1711	24.2	(2,2,-2)
41.90	2.1561	37.2	(0,1,-2)
41.90	2.1561	37.2	(2,-1,0)
51.81	1.7645	1.6	(1,2,-3)
51.81	1.7645	1.6	(3,0,-1)
52.19	1.7526	2.7	(2,2,-1)
52.58	1.7406	2.0	(3,1,-1)
52.58	1.7406	2.0	(1,3,-3)
53.06	1.7259	21.8	(1,-1,-1)
54.21	1.6921	4.7	(1,-1,2)
54.21	1.6921	4.7	(2,-2,1)
55.18	1.6644	8.2	(3,2,-2)

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Energy Properties

Formation Energy/atom

-0.91696

eV/atom

Energy/atom

-37.34005

eV/atom

Energy above Hull

0.0046

eV/atom

Uncorrected Energy

-37.3401

eV/atom

Volume/atom

17.46

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

0.000

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

1.1567

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.782%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4930

smaller = more stable mixing

VEC

9.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.400

Related Tasks

Related computation task IDs (1)

aaahdary

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252026

Reference Citation

The crystal structure and related material properties of Yb2BeIr2 were obtained from the Materials Project database (MP-ID: mp-3252026, 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_Yb2BeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50568274
_cell_length_b   5.50568225
_cell_length_c   5.50568311
_cell_angle_alpha   143.46310292
_cell_angle_beta   116.13687697
_cell_angle_gamma   75.87779776
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2BeIr2
_chemical_formula_sum   'Yb2 Be1 Ir2'
_cell_volume   87.28928680
_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  0.70615748  0.20615748  0.50000000  1.0
  Yb  Yb1  1  0.29384152  0.79384352  0.50000100  1.0
  Be  Be2  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir3  1  0.74830348  0.50000000  0.24830348  1.0
  Ir  Ir4  1  0.25169652  0.50000100  0.75169752  1.0

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