YB2Ir3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31098 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

YB2Ir3

MP-ID

mp-31098

Elements

Sites

Density

14.1493

g/cm³

Volume

80.65

Å³

Cell a

3.1503

Cell b

5.4369

Cell c

5.4370

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
18.85	4.7086	14.2	(0,1,-1,-1)
18.85	4.7086	14.2	(0,0,0,1)
18.85	4.7085	14.2	(0,1,-1,0)
28.33	3.1503	100.0	(1,0,-1,0)
32.95	2.7185	2.1	(0,1,-1,-2)
32.95	2.7185	2.1	(0,2,-2,-1)
32.95	2.7184	2.1	(0,1,-1,1)
34.25	2.6183	21.6	(1,1,-2,-1)
34.25	2.6183	21.6	(1,-1,0,1)
34.25	2.6183	21.6	(1,0,-1,1)
34.25	2.6183	21.6	(1,0,-1,-1)
34.25	2.6183	21.6	(1,1,-2,0)
34.25	2.6183	21.6	(1,-1,0,0)
38.23	2.3543	92.0	(0,2,-2,-2)
38.23	2.3543	92.0	(0,0,0,2)
38.23	2.3542	92.0	(0,2,-2,0)
44.00	2.0581	12.7	(1,1,-2,-2)
44.00	2.0581	12.7	(1,-1,0,2)
44.00	2.0581	12.7	(1,2,-3,-1)
44.00	2.0581	12.7	(1,-2,1,1)
44.00	2.0581	12.7	(1,1,-2,1)
44.00	2.0581	12.7	(1,-1,0,-1)
48.26	1.8859	26.7	(1,2,-3,-2)
48.26	1.8858	26.7	(1,-2,1,2)

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Energy Properties

Formation Energy/atom

-0.68087

eV/atom

Energy/atom

-8.41140

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.7758

eV/atom

Volume/atom

13.44

Å³

c/a Ratio

1.7259

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.5521

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.257%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3488

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.353

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Interstitial Alloy

Matrix Element

Ir · 0.500

Related Tasks

Related computation task IDs (5)

aaacizvo aaadsyuz aaaemggg aaaeuqtj aaafijon

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31098

Reference Citation

The crystal structure and related material properties of YB2Ir3 were obtained from the Materials Project database (MP-ID: mp-31098, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_YB2Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15025615
_cell_length_b   5.43691786
_cell_length_c   5.43703062
_cell_angle_alpha   120.00128953
_cell_angle_beta   90.00003024
_cell_angle_gamma   89.99992631
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YB2Ir3
_chemical_formula_sum   'Y1 B2 Ir3'
_cell_volume   80.64647812
_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  0.99999297  0.00000179  0.00000087  1.0
  B  B1  1  0.99999729  0.33334306  0.66667472  1.0
  B  B2  1  -0.00000248  0.66665314  0.33332432  1.0
  Ir  Ir3  1  0.50000575  0.50000059  0.00000024  1.0
  Ir  Ir4  1  0.50000575  0.50000176  0.50000137  1.0
  Ir  Ir5  1  0.50000072  0.00000065  0.49999947  1.0

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