Y2TiIr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201326 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Y2TiIr3

MP-ID

mp-3201326

Elements

Sites

Density

12.1372

g/cm³

Volume

109.77

Å³

Cell a

5.1649

Cell b

5.6145

Cell c

5.6145

α Angle

60.00

β Angle

57.08

γ Angle

57.08

Space Group

R-3m

Point Group

-3m

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
19.69	4.5097	14.4	(1,1,1)
22.11	4.0210	45.1	(1,0,0)
23.50	3.7854	11.1	(1,0,1)
23.50	3.7854	5.6	(1,1,0)
35.01	2.5628	30.5	(1,0,-1)
37.75	2.3832	100.0	(1,2,0)
39.14	2.3018	19.6	(2,1,2)
39.14	2.3018	39.1	(1,1,-1)
39.98	2.2549	76.0	(2,2,2)
41.80	2.1612	15.2	(2,0,1)
41.80	2.1612	7.6	(2,1,0)
45.09	2.0105	19.1	(2,0,0)
48.07	1.8927	15.3	(2,0,2)
48.07	1.8927	7.7	(2,2,0)
50.22	1.8168	1.7	(2,3,2)
52.02	1.7580	2.8	(2,1,3)
52.02	1.7580	1.4	(2,3,1)
53.51	1.7125	14.6	(3,2,2)
56.28	1.6345	2.7	(3,2,1)
58.84	1.5693	4.6	(3,2,3)
58.84	1.5693	9.2	(1,1,-2)
61.71	1.5032	12.6	(2,0,3)
61.71	1.5032	2.5	(2,3,0)
63.65	1.4619	4.3	(3,1,3)

Get direct link

Energy Properties

Formation Energy/atom

-1.00459

eV/atom

Energy/atom

-36.11176

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.1118

eV/atom

Volume/atom

18.30

Å³

c/a Ratio

1.0871

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

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

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

0.3763

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.004%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4495

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.237

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.500

Related Tasks

Related computation task IDs (1)

aaahadry

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201326

Reference Citation

The crystal structure and related material properties of Y2TiIr3 were obtained from the Materials Project database (MP-ID: mp-3201326, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Y2TiIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16486813
_cell_length_b   5.61448927
_cell_length_c   5.61449012
_cell_angle_alpha   59.99999499
_cell_angle_beta   57.07594156
_cell_angle_gamma   57.07594644
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiIr3
_chemical_formula_sum   'Y2 Ti1 Ir3'
_cell_volume   109.77014560
_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  0.50567675  0.49810808  0.49810808  1.0
  Y  Y1  1  0.74432325  0.75189192  0.75189192  1.0
  Ti  Ti2  1  0.62500000  0.12500000  0.12500000  1.0
  Ir  Ir3  1  0.12500000  0.12500000  0.12500000  1.0
  Ir  Ir4  1  0.12500000  0.12500000  0.62500000  1.0
  Ir  Ir5  1  0.12500000  0.62500000  0.12500000  1.0

Get direct link