YErB4Ir5

High-Entropy Materials HEA

MP-ID: mp-3250447 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

YErB4Ir5

MP-ID

mp-3250447

Elements

Sites

Density

13.8441

g/cm³

Volume

151.19

Å³

Cell a

7.4758

Cell b

6.3208

Cell c

5.5644

α Angle

77.67

β Angle

55.69

γ Angle

46.65

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
15.56	5.6956	14.9	(1,1,0)
18.32	4.8426	43.2	(1,0,1)
20.18	4.4003	1.5	(0,1,0)
20.18	4.4003	1.5	(0,0,1)
20.18	4.4002	1.5	(1,0,0)
20.18	4.4002	1.5	(1,1,1)
24.12	3.6895	5.7	(0,1,-1)
24.12	3.6892	5.7	(2,1,1)
30.08	2.9709	19.9	(1,2,0)
30.08	2.9709	19.9	(1,1,-1)
30.08	2.9709	19.8	(2,1,0)
30.08	2.9708	19.8	(2,2,1)
31.41	2.8478	50.5	(2,2,0)
32.67	2.7408	7.8	(0,1,1)
36.38	2.4697	1.9	(1,0,-1)
36.38	2.4697	1.9	(1,2,1)
36.61	2.4549	47.5	(1,2,-1)
36.61	2.4547	47.5	(3,2,1)
37.13	2.4213	100.0	(2,0,2)
37.71	2.3853	97.7	(1,-1,0)
37.71	2.3853	97.7	(1,1,2)
40.18	2.2441	11.0	(0,2,-1)
40.18	2.2441	11.0	(0,1,-2)
40.19	2.2440	11.0	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.83234

eV/atom

Energy/atom

-32.23427

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.2343

eV/atom

Volume/atom

13.74

Å³

c/a Ratio

0.7443

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

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

0.9554

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.928%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3541

smaller = more stable mixing

VEC

6.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.541

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8384

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyjf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250447

Reference Citation

The crystal structure and related material properties of YErB4Ir5 were obtained from the Materials Project database (MP-ID: mp-3250447, 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_YErB4Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47577496
_cell_length_b   6.32075842
_cell_length_c   5.56438046
_cell_angle_alpha   77.67083975
_cell_angle_beta   55.68818621
_cell_angle_gamma   46.64766319
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YErB4Ir5
_chemical_formula_sum   'Y1 Er1 B4 Ir5'
_cell_volume   151.19126494
_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
  Y  Y0  1  0.63914796  0.63911830  0.36085455  1.0
  Er  Er1  1  0.36117680  0.36116789  0.63883360  1.0
  B  B2  1  0.28851829  0.97825093  0.02176586  1.0
  B  B3  1  0.02188249  0.71150181  0.28848758  1.0
  B  B4  1  0.97824396  0.28853606  0.71149229  1.0
  B  B5  1  0.71150004  0.02188115  0.97811559  1.0
  Ir  Ir6  1  0.99944864  0.99946750  0.00053599  1.0
  Ir  Ir7  1  0.49982736  0.49984039  0.00016391  1.0
  Ir  Ir8  1  0.25021188  0.25020107  0.24979294  1.0
  Ir  Ir9  1  0.99982791  0.99984017  0.50016902  1.0
  Ir  Ir10  1  0.75022067  0.75019374  0.74978367  1.0

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