LuB2Ir3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1024990 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

LuB2Ir3

MP-ID

mp-1024990

Elements

Sites

Density

16.1992

g/cm³

Volume

79.26

Å³

Cell a

3.1341

Cell b

5.4042

Cell c

5.4039

α Angle

60.00

β Angle

89.99

γ Angle

89.99

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
28.48	3.1341	29.0	(1,0,-1,0)
34.44	2.6044	31.5	(1,1,-2,1)
34.44	2.6041	31.5	(1,0,-1,1)
34.44	2.6039	31.5	(1,-1,0,0)
38.47	2.3401	100.0	(0,2,-2,2)
38.47	2.3399	50.0	(0,0,0,2)
44.25	2.0468	8.9	(1,2,-3,1)
44.26	2.0466	8.9	(1,1,-2,2)
44.26	2.0466	8.9	(1,1,-2,-1)
44.26	2.0463	8.9	(1,-1,0,1)
44.26	2.0463	8.9	(1,-1,0,-2)
44.26	2.0463	8.9	(1,-2,1,-1)
48.55	1.8752	7.8	(1,2,-3,2)
48.55	1.8752	7.8	(1,2,-3,0)
48.56	1.8750	7.8	(1,0,-1,2)
48.56	1.8750	7.8	(1,0,-1,-2)
48.56	1.8749	15.6	(1,-2,1,0)
58.94	1.5670	15.5	(2,0,-2,0)
60.05	1.5407	6.5	(1,3,-4,2)
60.06	1.5406	6.5	(1,2,-3,3)
60.06	1.5405	6.5	(1,1,-2,3)
60.06	1.5404	3.3	(1,-1,0,2)
60.06	1.5404	3.3	(1,-1,0,-3)
60.06	1.5403	3.3	(1,-2,1,1)

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Energy Properties

Formation Energy/atom

-0.68925

eV/atom

Energy/atom

-8.08855

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.7329

eV/atom

Volume/atom

13.21

Å³

c/a Ratio

1.7242

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

K_VRH

251.607

GPa

G_VRH

120.981

GPa

Young's Modulus E

312.807

GPa

Poisson Ratio ν

0.293

Pugh Ratio K/G

2.080

Vickers Hardness Est.

11.040

GPa

Ductility

Brittle

Anisotropy

0.500

Lame λ

170.953

GPa

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

1.9659

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.338%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3306

smaller = more stable mixing

VEC

5.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.579

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Interstitial Alloy

Matrix Element

Ir · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5000

Homogeneous Poisson ν

0.2930

Debye Temperature

418.3

Sound Velocity

3,049.7

m/s

Homogeneity

0.2930

Related Tasks

Related computation task IDs (5)

aaadmpee aaadsoia aaaemjop aaaeuqmj aaafxigb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024990

Reference Citation

The crystal structure and related material properties of LuB2Ir3 were obtained from the Materials Project database (MP-ID: mp-1024990, 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_LuB2Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13407479
_cell_length_b   5.40421225
_cell_length_c   5.40389500
_cell_angle_alpha   59.99805785
_cell_angle_beta   89.99300726
_cell_angle_gamma   89.98602606
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuB2Ir3
_chemical_formula_sum   'Lu1 B2 Ir3'
_cell_volume   79.26304911
_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
  Lu  Lu0  1  0.50000000  0.50000000  -0.00000000  1.0
  B  B1  1  0.50000000  0.16668672  0.66662456  1.0
  B  B2  1  0.50000000  0.83331328  0.33337544  1.0
  Ir  Ir3  1  -0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir4  1  -0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir5  1  -0.00000000  0.00000000  0.00000000  1.0

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