YbErB4Ir5

High-Entropy Materials HEA

MP-ID: mp-3249930 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

YbErB4Ir5

MP-ID

mp-3249930

Elements

Sites

Density

14.8473

g/cm³

Volume

150.39

Å³

Cell a

7.4574

Cell b

6.3077

Cell c

5.5533

α Angle

77.63

β Angle

55.71

γ Angle

46.67

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	5.6816	8.9	(1,1,0)
18.37	4.8304	22.0	(1,0,1)
24.18	3.6801	3.5	(2,1,1)
24.18	3.6801	3.5	(0,1,-1)
30.14	2.9654	93.5	(2,1,0)
31.49	2.8408	34.9	(2,2,0)
32.68	2.7398	3.5	(0,1,1)
36.41	2.4679	2.3	(1,0,-1)
36.70	2.4487	100.0	(3,2,1)
37.23	2.4152	100.0	(2,0,2)
37.75	2.3832	97.8	(1,1,2)
37.75	2.3832	97.8	(1,-1,0)
40.28	2.2392	50.7	(3,2,2)
40.59	2.2227	1.9	(3,1,2)
41.07	2.1977	3.5	(2,2,2)
44.15	2.0514	14.4	(3,2,0)
46.02	1.9721	29.1	(2,1,-1)
46.02	1.9721	29.1	(2,3,1)
48.04	1.8939	3.8	(3,3,0)
49.54	1.8401	23.9	(4,2,2)
49.95	1.8258	45.5	(3,1,0)
50.37	1.8118	3.4	(2,1,3)
51.86	1.7632	5.7	(4,3,1)
52.00	1.7586	10.4	(4,2,1)

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Energy Properties

Formation Energy/atom

-0.82584

eV/atom

Energy/atom

-33.70193

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.7019

eV/atom

Volume/atom

13.67

Å³

c/a Ratio

0.7447

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

2.1760

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.432%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3779

smaller = more stable mixing

VEC

7.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.492

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8384

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxpi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249930

Reference Citation

The crystal structure and related material properties of YbErB4Ir5 were obtained from the Materials Project database (MP-ID: mp-3249930, 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_YbErB4Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45740682
_cell_length_b   6.30766442
_cell_length_c   5.55334085
_cell_angle_alpha   77.62549172
_cell_angle_beta   55.70780241
_cell_angle_gamma   46.66669962
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbErB4Ir5
_chemical_formula_sum   'Yb1 Er1 B4 Ir5'
_cell_volume   150.38501597
_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  0.64201825  0.64201725  0.35798175  1.0
  Er  Er1  1  0.36626262  0.36626162  0.63373738  1.0
  B  B2  1  0.28724959  0.97518401  0.02481499  1.0
  B  B3  1  0.02454235  0.70899393  0.29100407  1.0
  B  B4  1  0.97518501  0.28724759  0.71275041  1.0
  B  B5  1  0.70899593  0.02454135  0.97545765  1.0
  Ir  Ir6  1  0.99679279  0.99679279  0.00320721  1.0
  Ir  Ir7  1  0.50026021  0.50026121  0.99973879  1.0
  Ir  Ir8  1  0.24921803  0.24921903  0.25078197  1.0
  Ir  Ir9  1  0.00026121  0.00026121  0.49973979  1.0
  Ir  Ir10  1  0.74921903  0.74921803  0.75078197  1.0

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