TbB2Ir3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025075 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

TbB2Ir3

MP-ID

mp-1025075

Elements

Sites

Density

15.5740

g/cm³

Volume

80.73

Å³

Cell a

3.1515

Cell b

5.4389

Cell c

5.4389

α Angle

60.00

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
18.84	4.7102	1.9	(0,0,0,1)
18.84	4.7102	1.9	(0,1,-1,0)
18.84	4.7102	1.9	(0,1,-1,1)
28.32	3.1515	65.3	(1,0,-1,0)
34.23	2.6193	59.9	(1,1,-2,0)
34.23	2.6193	30.0	(1,0,-1,1)
34.23	2.6193	30.0	(1,0,-1,-1)
34.23	2.6193	30.0	(1,-1,0,0)
34.23	2.6193	30.0	(1,-1,0,-1)
38.21	2.3551	100.0	(0,0,0,2)
38.21	2.3551	100.0	(0,2,-2,0)
38.21	2.3551	100.0	(0,2,-2,2)
43.98	2.0589	17.1	(1,2,-3,1)
43.98	2.0589	34.3	(1,1,-2,-1)
43.98	2.0589	17.1	(1,-1,0,1)
43.98	2.0589	17.1	(1,-1,0,-2)
43.98	2.0589	17.1	(1,-2,1,-1)
48.24	1.8865	17.6	(1,2,-3,0)
48.24	1.8865	17.6	(1,2,-3,2)
48.24	1.8865	17.6	(1,0,-1,2)
48.24	1.8865	17.6	(1,0,-1,-2)
48.24	1.8865	17.6	(1,-2,1,0)
48.24	1.8865	17.6	(1,-2,1,-2)
58.58	1.5757	30.9	(2,0,-2,0)

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Energy Properties

Formation Energy/atom

-0.69107

eV/atom

Energy/atom

-8.10973

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.6036

eV/atom

Volume/atom

13.46

Å³

c/a Ratio

1.7258

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

246.928

GPa

G_VRH

123.894

GPa

Young's Modulus E

318.426

GPa

Poisson Ratio ν

0.285

Pugh Ratio K/G

1.993

Vickers Hardness Est.

11.963

GPa

Ductility

Brittle

Anisotropy

0.422

Lame λ

164.332

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

1.9267

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.338%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3927

smaller = more stable mixing

VEC

7.000

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

0.4220

Homogeneous Poisson ν

0.2850

Debye Temperature

425.6

Sound Velocity

3,144.5

m/s

Homogeneity

0.2850

Related Tasks

Related computation task IDs (5)

aaadmqss aaadszwe aaaelztn aaaeupkd aaafxhba

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025075

Reference Citation

The crystal structure and related material properties of TbB2Ir3 were obtained from the Materials Project database (MP-ID: mp-1025075, 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_TbB2Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15144543
_cell_length_b   5.43888032
_cell_length_c   5.43888459
_cell_angle_alpha   60.00006607
_cell_angle_beta   89.99977252
_cell_angle_gamma   89.99957715
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbB2Ir3
_chemical_formula_sum   'Tb1 B2 Ir3'
_cell_volume   80.73466689
_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
  Tb  Tb0  1  0.50000000  0.50000000  -0.00000000  1.0
  B  B1  1  0.50000000  0.16666793  0.66666315  1.0
  B  B2  1  0.50000000  0.83333207  0.33333685  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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