Y2Ir3W

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202870 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Y2Ir3W

MP-ID

mp-3202870

Elements

Sites

Density

14.1095

g/cm³

Volume

110.43

Å³

Cell a

5.5929

Cell b

5.2004

Cell c

5.5929

α Angle

57.47

β Angle

60.00

γ Angle

57.47

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
19.71	4.5033	92.2	(1,0,0)
21.80	4.0764	26.8	(0,1,0)
32.00	2.7965	10.0	(1,0,-1)
32.00	2.7965	5.0	(2,1,1)
34.70	2.5853	9.5	(1,-1,0)
34.70	2.5853	4.8	(1,2,1)
37.87	2.3757	27.5	(0,1,2)
37.87	2.3757	55.1	(2,1,0)
39.06	2.3060	48.1	(1,1,-1)
39.06	2.3060	96.3	(1,-1,-1)
40.04	2.2516	50.0	(0,0,2)
40.04	2.2516	100.0	(2,0,0)
41.35	2.1833	20.0	(1,-1,1)
41.35	2.1833	39.9	(1,2,0)
44.45	2.0382	38.3	(0,2,0)
47.92	1.8984	52.8	(2,2,0)
50.40	1.8105	2.8	(1,0,-2)
50.40	1.8105	11.3	(3,1,1)
50.40	1.8105	2.8	(3,2,2)
53.23	1.7209	2.8	(0,1,-2)
53.23	1.7209	2.8	(2,-1,0)
53.23	1.7209	2.8	(2,3,2)
55.95	1.6434	5.9	(1,-2,0)
57.04	1.6145	1.8	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.78980

eV/atom

Energy/atom

-42.30197

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.3020

eV/atom

Volume/atom

18.40

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

0.4588

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.506%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4841

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.382

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)

aaahafzi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202870

Reference Citation

The crystal structure and related material properties of Y2Ir3W were obtained from the Materials Project database (MP-ID: mp-3202870, 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_Y2Ir3W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59291828
_cell_length_b   5.20034626
_cell_length_c   5.59291896
_cell_angle_alpha   57.46975945
_cell_angle_beta   60.00000784
_cell_angle_gamma   57.46975668
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Ir3W
_chemical_formula_sum   'Y2 Ir3 W1'
_cell_volume   110.42819184
_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  0.49895919  0.50312342  0.49895919  1.0
  Y  Y1  1  0.75104081  0.74687658  0.75104081  1.0
  Ir  Ir2  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
  W  W5  1  0.12500000  0.62500000  0.12500000  1.0

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