Y2TaIr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201974 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Y2TaIr3

MP-ID

mp-3201974

Elements

Sites

Density

13.7551

g/cm³

Volume

112.92

Å³

Cell a

5.6445

Cell b

5.2316

Cell c

5.6445

α Angle

57.35

β Angle

60.00

γ Angle

57.35

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
19.55	4.5416	60.9	(1,0,0)
21.72	4.0926	18.0	(0,1,0)
31.70	2.8223	9.8	(2,1,1)
34.50	2.5995	3.3	(0,1,-1)
34.50	2.5995	6.5	(1,2,1)
37.52	2.3971	56.2	(2,1,2)
38.76	2.3234	96.7	(2,0,1)
39.69	2.2708	100.0	(2,0,0)
41.14	2.1943	39.1	(1,-1,1)
44.26	2.0463	25.6	(0,2,0)
47.56	1.9120	35.2	(2,2,0)
49.92	1.8270	11.2	(3,1,1)
52.85	1.7323	5.9	(2,-1,0)
55.67	1.6509	2.5	(0,2,-1)
55.67	1.6509	1.3	(1,-2,0)
56.47	1.6294	1.8	(3,2,3)
58.29	1.5830	4.2	(3,0,1)
61.23	1.5139	25.4	(3,1,3)
62.96	1.4764	22.3	(3,0,2)
63.54	1.4643	1.2	(1,-2,1)
65.50	1.4250	11.5	(2,-1,2)
66.23	1.4111	34.7	(4,2,2)
68.82	1.3642	3.0	(0,3,0)
69.79	1.3476	4.3	(4,2,3)

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Energy Properties

Formation Energy/atom

-0.93688

eV/atom

Energy/atom

-41.98640

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.9864

eV/atom

Volume/atom

18.82

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

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

0.3937

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.050%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4531

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.765

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)

aaahaeqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201974

Reference Citation

The crystal structure and related material properties of Y2TaIr3 were obtained from the Materials Project database (MP-ID: mp-3201974, 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_Y2TaIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64454085
_cell_length_b   5.23161501
_cell_length_c   5.64454102
_cell_angle_alpha   57.35280841
_cell_angle_beta   59.99999900
_cell_angle_gamma   57.35280878
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TaIr3
_chemical_formula_sum   'Y2 Ta1 Ir3'
_cell_volume   112.92471299
_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  0.49825983  0.50522151  0.49825983  1.0
  Y  Y1  1  0.75174017  0.74477849  0.75174017  1.0
  Ta  Ta2  1  0.12500000  0.62500000  0.12500000  1.0
  Ir  Ir3  1  0.62500000  0.12500000  0.12500000  1.0
  Ir  Ir4  1  0.12500000  0.12500000  0.12500000  1.0
  Ir  Ir5  1  0.12500000  0.12500000  0.62500000  1.0

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