Ti13Al9Ir8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292354 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Ti13Al9Ir8

MP-ID

mp-3292354

Elements

Sites

Density

8.5735

g/cm³

Volume

465.39

Å³

Cell a

8.7134

Cell b

8.7134

Cell c

8.7134

α Angle

59.77

β Angle

59.77

γ Angle

59.77

Space Group

R3m

Point Group

Crystal System

Trigonal

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
24.99	3.5633	32.2	(2,2,2)
25.11	3.5471	100.0	(2,0,0)
29.04	3.0754	69.8	(2,2,0)
32.60	2.7470	1.3	(2,1,-1)
37.95	2.3707	1.2	(3,3,1)
38.01	2.3671	3.8	(3,2,0)
38.05	2.3647	2.5	(2,-1,2)
38.05	2.3647	3.0	(0,3,0)
41.45	2.1783	77.7	(4,2,2)
41.60	2.1709	75.4	(2,0,-2)
44.17	2.0502	1.5	(3,0,3)
49.01	1.8585	21.2	(4,4,2)
49.14	1.8539	20.3	(4,0,2)
49.14	1.8539	20.3	(4,2,0)
49.21	1.8517	14.0	(2,-2,2)
49.21	1.8517	7.0	(2,2,-2)
51.28	1.7816	5.0	(4,4,4)
51.53	1.7736	14.9	(4,0,0)
60.18	1.5377	14.0	(4,0,4)
60.18	1.5377	7.0	(4,4,0)
66.03	1.4149	2.5	(4,4,6)
66.03	1.4149	4.9	(6,4,4)
66.19	1.4118	5.5	(6,2,2)
66.19	1.4118	2.8	(2,6,2)

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Energy Properties

Formation Energy/atom

-0.93031

eV/atom

Energy/atom

-22.51879

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.5188

eV/atom

Volume/atom

15.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9731

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.433

Element Family

3d-TM

Solute Fraction

0.567

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0760

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9461

J/mol·K

Ω Parameter

0.3935

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.129%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2808

smaller = more stable mixing

VEC

5.033

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.100

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9794

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.638

Family

Ti-rich Multi-Component

Matrix Element

Ti · 0.433

Related Tasks

Related computation task IDs (1)

aaahfija

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292354

Reference Citation

The crystal structure and related material properties of Ti13Al9Ir8 were obtained from the Materials Project database (MP-ID: mp-3292354, 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_Ti13Al9Ir8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.71336137
_cell_length_b   8.71336099
_cell_length_c   8.71336162
_cell_angle_alpha   59.77486916
_cell_angle_beta   59.77487280
_cell_angle_gamma   59.77487774
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti13Al9Ir8
_chemical_formula_sum   'Ti13 Al9 Ir8'
_cell_volume   465.38956630
_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
  Ti  Ti0  1  0.21134382  0.21134382  0.78945336  1.0
  Ti  Ti1  1  0.78945336  0.21134382  0.21134382  1.0
  Ti  Ti2  1  0.21134382  0.78945336  0.21134382  1.0
  Ti  Ti3  1  0.79498384  0.79498384  0.19636937  1.0
  Ti  Ti4  1  0.19636937  0.79498384  0.79498384  1.0
  Ti  Ti5  1  0.79498384  0.19636937  0.79498384  1.0
  Ti  Ti6  1  0.37788641  0.37788641  0.37788641  1.0
  Ti  Ti7  1  0.37870677  0.86761649  0.37870677  1.0
  Ti  Ti8  1  0.86761649  0.37870677  0.37870677  1.0
  Ti  Ti9  1  0.37870677  0.37870677  0.86761649  1.0
  Ti  Ti10  1  0.84411498  0.46864100  0.84411498  1.0
  Ti  Ti11  1  0.46864100  0.84411498  0.84411498  1.0
  Ti  Ti12  1  0.84411498  0.84411498  0.46864100  1.0
  Al  Al13  1  0.15450497  0.15450497  0.15450497  1.0
  Al  Al14  1  0.15644052  0.53273286  0.15644052  1.0
  Al  Al15  1  0.53273286  0.15644052  0.15644052  1.0
  Al  Al16  1  0.15644052  0.15644052  0.53273286  1.0
  Al  Al17  1  0.62001589  0.62001589  0.62001589  1.0
  Al  Al18  1  0.62105927  0.14064355  0.62105927  1.0
  Al  Al19  1  0.14064355  0.62105927  0.62105927  1.0
  Al  Al20  1  0.62105927  0.62105927  0.14064355  1.0
  Al  Al21  1  0.82996956  0.82996956  0.82996956  1.0
  Ir  Ir22  1  0.00355293  0.00355293  0.49791833  1.0
  Ir  Ir23  1  0.49791833  0.00355293  0.00355293  1.0
  Ir  Ir24  1  0.00355293  0.49791833  0.00355293  1.0
  Ir  Ir25  1  0.49793084  0.49793084  0.00342331  1.0
  Ir  Ir26  1  0.00342331  0.49793084  0.49793084  1.0
  Ir  Ir27  1  0.49793084  0.00342331  0.49793084  1.0
  Ir  Ir28  1  0.50063146  0.50063146  0.50063146  1.0
  Ir  Ir29  1  0.00392454  0.00392454  0.00392454  1.0

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