Ta5TiIr2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200778 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

Ta5TiIr2

MP-ID

mp-3200778

Elements

Sites

Density

16.5382

g/cm³

Volume

134.25

Å³

Cell a

5.1356

Cell b

5.1356

Cell c

5.0900

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

Crystal System

Tetragonal

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
17.27	5.1356	7.5	(1,0,0)
17.42	5.0900	3.0	(0,0,1)
24.51	3.6314	4.4	(1,1,0)
24.63	3.6152	7.4	(1,0,1)
30.23	2.9562	3.9	(1,1,1)
34.94	2.5678	29.3	(2,0,0)
35.27	2.5450	29.4	(0,0,2)
39.23	2.2967	39.8	(2,1,0)
39.30	2.2926	61.7	(2,0,1)
39.52	2.2804	39.1	(1,0,2)
43.22	2.0935	100.0	(2,1,1)
43.42	2.0841	32.1	(1,1,2)
50.49	1.8076	1.4	(2,0,2)
53.59	1.7102	1.1	(2,2,1)
53.76	1.7051	1.7	(2,1,2)
56.68	1.6240	1.0	(3,1,0)
59.77	1.5472	1.2	(3,1,1)
62.87	1.4781	9.2	(2,2,2)
65.54	1.4244	8.9	(3,2,0)
65.74	1.4204	8.7	(3,0,2)
65.99	1.4156	13.6	(2,0,3)
68.39	1.3717	25.9	(3,2,1)
68.54	1.3690	16.7	(3,1,2)
68.79	1.3647	25.9	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.56666

eV/atom

Energy/atom

-45.64361

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.6436

eV/atom

Volume/atom

16.78

Å³

c/a Ratio

0.9911

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

Ta · 0.625

Element Family

5d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.6562

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.073%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3005

smaller = more stable mixing

VEC

5.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.034

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.625

Related Tasks

Related computation task IDs (1)

aaahacww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200778

Reference Citation

The crystal structure and related material properties of Ta5TiIr2 were obtained from the Materials Project database (MP-ID: mp-3200778, 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_Ta5TiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13563571
_cell_length_b   5.13563571
_cell_length_c   5.08999855
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5TiIr2
_chemical_formula_sum   'Ta5 Ti1 Ir2'
_cell_volume   134.24746051
_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
  Ta  Ta0  1  0.50000000  0.24980045  0.99719723  1.0
  Ta  Ta1  1  0.50000000  0.75019955  0.99719723  1.0
  Ta  Ta2  1  0.25019955  0.00000000  0.50280277  1.0
  Ta  Ta3  1  0.74980045  0.00000000  0.50280277  1.0
  Ta  Ta4  1  0.00000000  0.50000000  0.25000000  1.0
  Ti  Ti5  1  0.00000000  0.50000000  0.75000000  1.0
  Ir  Ir6  1  0.50000000  0.50000000  0.49928949  1.0
  Ir  Ir7  1  0.00000000  0.00000000  0.00071051  1.0

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