LaYbB4Ir5

High-Entropy Materials HEA

MP-ID: mp-3249148 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

LaYbB4Ir5

MP-ID

mp-3249148

Elements

Sites

Density

14.0718

g/cm³

Volume

155.33

Å³

Cell a

7.5287

Cell b

6.3185

Cell c

5.6632

α Angle

77.65

β Angle

55.07

γ Angle

47.29

Space Group

Fmm2

Point Group

mm2

Crystal System

Orthorhombic

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
15.60	5.6804	4.9	(1,1,0)
17.95	4.9412	15.0	(1,0,1)
23.87	3.7281	3.6	(0,1,-1)
29.99	2.9798	11.4	(1,2,0)
29.99	2.9798	22.8	(2,2,1)
29.99	2.9798	11.4	(2,1,0)
31.50	2.8402	20.0	(2,2,0)
32.35	2.7670	2.4	(0,1,1)
36.36	2.4706	52.8	(2,0,2)
36.49	2.4624	24.1	(1,2,-1)
36.49	2.4624	24.1	(3,2,1)
37.24	2.4142	100.0	(1,1,2)
39.76	2.2672	6.3	(0,2,-1)
39.76	2.2672	6.3	(0,1,-2)
39.76	2.2672	12.6	(3,2,2)
40.60	2.2219	1.5	(0,2,0)
44.05	2.0559	1.5	(2,3,0)
44.05	2.0559	3.1	(3,3,1)
44.05	2.0559	1.5	(3,2,0)
45.78	1.9819	14.1	(2,3,1)
45.78	1.9819	14.1	(2,1,-1)
48.05	1.8935	2.1	(3,3,0)
48.86	1.8640	7.1	(0,2,-2)
48.86	1.8640	7.1	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.80271

eV/atom

Energy/atom

-33.29874

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.2987

eV/atom

Volume/atom

14.12

Å³

c/a Ratio

0.7522

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Ir · 0.455

Element Family

5d-TM

Solute Fraction

0.545

Interstitial Fraction

0.364

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1622

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6627

J/mol·K

Ω Parameter

1.0962

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.606%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4033

smaller = more stable mixing

VEC

6.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.339

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8384

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwlg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249148

Reference Citation

The crystal structure and related material properties of LaYbB4Ir5 were obtained from the Materials Project database (MP-ID: mp-3249148, 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_LaYbB4Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52872956
_cell_length_b   6.31845518
_cell_length_c   5.66317230
_cell_angle_alpha   77.64503843
_cell_angle_beta   55.06570813
_cell_angle_gamma   47.28926655
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYbB4Ir5
_chemical_formula_sum   'La1 Yb1 B4 Ir5'
_cell_volume   155.32669753
_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
  La  La0  1  0.13684755  0.13684755  0.86315245  1.0
  Yb  Yb1  1  0.85686880  0.85686880  0.14313120  1.0
  B  B2  1  0.79227855  0.47060475  0.52939525  1.0
  B  B3  1  0.21138987  0.53006769  0.46993231  1.0
  B  B4  1  0.53006769  0.21138987  0.78861013  1.0
  B  B5  1  0.47060475  0.79227855  0.20772145  1.0
  Ir  Ir6  1  0.75206674  0.75206674  0.74793326  1.0
  Ir  Ir7  1  0.49919499  0.49919499  0.00080501  1.0
  Ir  Ir8  1  0.49942033  0.49942033  0.50057967  1.0
  Ir  Ir9  1  0.99919499  0.99919499  0.50080501  1.0
  Ir  Ir10  1  0.25206674  0.25206674  0.24793326  1.0

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