Y4Al4Ir3Os

High-Entropy Materials HEA

MP-ID: mp-3293104 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Y4Al4Ir3Os

MP-ID

mp-3293104

Elements

Sites

Density

8.9118

g/cm³

Volume

229.27

Å³

Cell a

4.1717

Cell b

6.9006

Cell c

7.9643

α Angle

89.87

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
22.33	3.9821	2.4	(0,0,2)
24.08	3.6954	19.5	(1,0,1)
25.81	3.4524	68.3	(0,1,2)
25.82	3.4503	27.9	(0,2,0)
25.86	3.4457	69.6	(0,1,-2)
27.37	3.2591	74.0	(1,1,1)
27.39	3.2563	71.9	(1,1,-1)
28.16	3.1685	6.6	(0,2,1)
28.21	3.1634	6.0	(0,2,-1)
33.70	2.6597	32.1	(1,1,2)
33.74	2.6567	30.1	(1,1,-2)
34.35	2.6105	7.1	(0,2,2)
34.43	2.6048	6.2	(0,2,-2)
35.58	2.5232	97.1	(1,2,1)
35.62	2.5206	100.0	(1,2,-1)
36.23	2.4796	6.6	(0,1,3)
36.28	2.4759	7.4	(0,1,-3)
40.27	2.2397	64.3	(1,0,3)
40.81	2.2112	9.8	(0,3,1)
40.86	2.2086	9.7	(0,3,-1)
42.41	2.1315	29.9	(1,1,3)
42.46	2.1291	29.8	(1,1,-3)
43.38	2.0858	64.9	(2,0,0)
45.50	1.9937	28.8	(0,3,2)

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Energy Properties

Formation Energy/atom

-0.90509

eV/atom

Energy/atom

-27.42559

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.4256

eV/atom

Volume/atom

19.11

Å³

c/a Ratio

1.9091

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

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

0.4312

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.673%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4029

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.394

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjlw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293104

Reference Citation

The crystal structure and related material properties of Y4Al4Ir3Os were obtained from the Materials Project database (MP-ID: mp-3293104, 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_Y4Al4Ir3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17167366
_cell_length_b   6.90056101
_cell_length_c   7.96428290
_cell_angle_alpha   89.87306834
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Al4Ir3Os
_chemical_formula_sum   'Y4 Al4 Ir3 Os1'
_cell_volume   229.26636204
_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  0.03045114  0.68077029  1.0
  Y  Y1  1  0.25000000  0.52725231  0.82067107  1.0
  Y  Y2  1  0.75000000  0.97107848  0.31955843  1.0
  Y  Y3  1  0.75000000  0.47017357  0.17891227  1.0
  Al  Al4  1  0.25000000  0.14086656  0.05886573  1.0
  Al  Al5  1  0.25000000  0.64075696  0.44056582  1.0
  Al  Al6  1  0.75000000  0.86021331  0.93971350  1.0
  Al  Al7  1  0.75000000  0.35963964  0.56051140  1.0
  Ir  Ir8  1  0.25000000  0.27176617  0.38140185  1.0
  Ir  Ir9  1  0.25000000  0.77035248  0.12039339  1.0
  Ir  Ir10  1  0.75000000  0.72768733  0.61829917  1.0
  Os  Os11  1  0.75000000  0.22976405  0.88033607  1.0

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