Y4Ti4Ir3Pt

High-Entropy Materials HEA

MP-ID: mp-3294849 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Y4Ti4Ir3Pt

MP-ID

mp-3294849

Elements

Sites

Density

8.9448

g/cm³

Volume

244.83

Å³

Cell a

4.3940

Cell b

6.9072

Cell c

8.0670

α Angle

90.17

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
16.87	5.2542	2.9	(0,1,-1)
16.92	5.2392	2.8	(0,1,1)
22.04	4.0335	6.2	(0,0,2)
23.05	3.8587	9.8	(1,0,1)
25.54	3.4875	41.6	(0,1,-2)
25.61	3.4787	42.2	(0,1,2)
25.80	3.4536	19.5	(0,2,0)
26.44	3.3707	65.4	(1,1,-1)
26.47	3.3667	64.6	(1,1,1)
28.08	3.1782	2.5	(0,2,-1)
28.14	3.1715	1.9	(0,2,1)
32.79	2.7317	38.0	(1,1,-2)
32.84	2.7274	37.6	(1,1,2)
34.13	2.6271	19.2	(0,2,-2)
34.23	2.6196	19.4	(0,2,2)
34.84	2.5752	68.3	(1,2,-1)
34.89	2.5716	67.8	(1,2,1)
35.80	2.5083	7.2	(0,1,-3)
35.87	2.5034	7.3	(0,1,3)
39.28	2.2936	100.0	(1,0,3)
40.72	2.2157	16.8	(0,3,-1)
40.79	2.2123	17.2	(0,3,1)
41.08	2.1970	70.0	(2,0,0)
41.45	2.1783	3.7	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.85781

eV/atom

Energy/atom

-29.32207

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.3221

eV/atom

Volume/atom

20.40

Å³

c/a Ratio

1.8359

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0038

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.4901

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.947%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4175

smaller = more stable mixing

VEC

5.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.851

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmaz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294849

Reference Citation

The crystal structure and related material properties of Y4Ti4Ir3Pt were obtained from the Materials Project database (MP-ID: mp-3294849, 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…

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Raw CIF Data

# generated using pymatgen
data_Y4Ti4Ir3Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39398447
_cell_length_b   6.90716330
_cell_length_c   8.06699890
_cell_angle_alpha   90.16552476
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Ti4Ir3Pt
_chemical_formula_sum   'Y4 Ti4 Ir3 Pt1'
_cell_volume   244.83213894
_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  0.25000000  0.01225954  0.68214198  1.0
  Y  Y1  1  0.25000000  0.51785511  0.81533781  1.0
  Y  Y2  1  0.75000000  0.98346634  0.31933768  1.0
  Y  Y3  1  0.75000000  0.48735039  0.18439217  1.0
  Ti  Ti4  1  0.25000000  0.13888139  0.07367491  1.0
  Ti  Ti5  1  0.25000000  0.63697989  0.43059326  1.0
  Ti  Ti6  1  0.75000000  0.85725806  0.93114809  1.0
  Ti  Ti7  1  0.75000000  0.36067681  0.56858032  1.0
  Ir  Ir8  1  0.25000000  0.28033371  0.40661722  1.0
  Ir  Ir9  1  0.25000000  0.78422520  0.09077213  1.0
  Ir  Ir10  1  0.75000000  0.71777701  0.59269862  1.0
  Pt  Pt11  1  0.75000000  0.22293756  0.90470381  1.0

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