Y(TiIr)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201700 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Y(TiIr)2

MP-ID

mp-3201700

Elements

Sites

Density

9.8364

g/cm³

Volume

96.07

Å³

Cell a

6.1446

Cell b

6.1446

Cell c

6.1446

α Angle

139.73

β Angle

139.73

γ Angle

58.27

Space Group

I4/mmm

Point Group

4/mmm

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
22.59	3.9361	79.2	(1,0,0)
29.87	2.9916	82.0	(1,-1,0)
32.78	2.7320	100.0	(2,1,-1)
33.39	2.6836	7.8	(2,2,-2)
34.32	2.6131	37.3	(1,1,0)
42.75	2.1154	70.7	(1,-1,1)
45.40	1.9976	53.9	(2,2,-1)
47.49	1.9145	13.3	(2,3,-2)
47.49	1.9145	40.0	(3,2,-2)
48.88	1.8633	19.0	(2,-1,0)
48.88	1.8633	2.7	(0,1,-2)
54.89	1.6726	29.0	(3,0,-1)
54.89	1.6726	17.4	(3,0,-2)
55.30	1.6613	2.1	(1,3,-1)
55.30	1.6613	6.3	(3,1,-1)
60.28	1.5354	1.1	(3,3,-2)
62.05	1.4958	23.1	(2,-2,0)
64.65	1.4417	1.1	(4,3,-3)
65.79	1.4195	15.1	(3,2,-1)
65.79	1.4195	25.2	(4,1,-3)
66.92	1.3982	1.1	(1,-2,-1)
66.92	1.3982	3.3	(2,-1,1)
70.14	1.3418	7.6	(4,4,-4)
70.37	1.3379	15.1	(2,-2,1)

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Energy Properties

Formation Energy/atom

-0.92202

eV/atom

Energy/atom

-31.10359

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.1036

eV/atom

Volume/atom

19.21

Å³

c/a Ratio

1.0000

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

Ti · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.4370

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.836%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3933

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.790

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.633

Family

Ti-rich Multi-Component

Matrix Element

Ti · 0.400

Related Tasks

Related computation task IDs (1)

aaahaegi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201700

Reference Citation

The crystal structure and related material properties of Y(TiIr)2 were obtained from the Materials Project database (MP-ID: mp-3201700, 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_Y(TiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14459153
_cell_length_b   6.14459193
_cell_length_c   6.14459127
_cell_angle_alpha   139.72570907
_cell_angle_beta   139.72570885
_cell_angle_gamma   58.27000681
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y(TiIr)2
_chemical_formula_sum   'Y1 Ti2 Ir2'
_cell_volume   96.06915057
_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  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti1  1  0.75000000  0.25000000  0.50000000  1.0
  Ti  Ti2  1  0.25000000  0.75000000  0.50000000  1.0
  Ir  Ir3  1  0.61935045  0.61935045  0.00000000  1.0
  Ir  Ir4  1  0.38064955  0.38064955  1.00000000  1.0

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