Y3Al12CoIr3

High-Entropy Materials HEA

MP-ID: mp-3292097 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Y3Al12CoIr3

MP-ID

mp-3292097

Elements

Sites

Density

6.5667

g/cm³

Volume

620.08

Å³

Cell a

8.7358

Cell b

8.7358

Cell c

9.3824

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.70	7.5654	19.6	(1,0,-1,0)
15.04	5.8893	4.7	(1,0,-1,1)
18.92	4.6912	21.1	(0,0,0,2)
20.33	4.3679	8.7	(2,-1,-1,0)
22.30	3.9869	8.3	(1,0,-1,2)
23.52	3.7827	52.7	(2,0,-2,0)
25.39	3.5083	9.2	(2,0,-2,1)
27.91	3.1968	1.6	(2,-1,-1,2)
30.35	2.9447	100.0	(2,0,-2,2)
30.94	2.8902	2.3	(1,0,-1,3)
35.60	2.5218	5.5	(3,0,-3,0)
36.81	2.4416	27.1	(3,-1,-2,2)
36.91	2.4354	9.5	(3,0,-3,1)
37.31	2.4103	21.7	(2,0,-2,3)
38.38	2.3456	23.6	(0,0,0,4)
40.25	2.2404	3.6	(1,0,-1,4)
41.34	2.1840	62.3	(4,-2,-2,0)
42.85	2.1103	1.5	(3,-1,-2,3)
45.50	1.9935	29.2	(2,0,-2,4)
45.83	1.9799	28.4	(4,-2,-2,2)
46.25	1.9631	3.7	(3,0,-3,3)
47.47	1.9154	5.0	(4,-1,-3,2)
48.11	1.8914	8.2	(4,0,-4,0)
52.14	1.7542	22.3	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-0.86031

eV/atom

Energy/atom

-17.28338

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.2834

eV/atom

Volume/atom

16.32

Å³

c/a Ratio

1.0740

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

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

Al · 0.632

Element Family

PostTransition-Noble

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0281

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5476

J/mol·K

Ω Parameter

0.3819

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.255%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2841

smaller = more stable mixing

VEC

4.263

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.316

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7416

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhzd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292097

Reference Citation

The crystal structure and related material properties of Y3Al12CoIr3 were obtained from the Materials Project database (MP-ID: mp-3292097, 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_Y3Al12CoIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.73580658
_cell_length_b   8.73580656
_cell_length_c   9.38237849
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000010
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Al12CoIr3
_chemical_formula_sum   'Y6 Al24 Co2 Ir6'
_cell_volume   620.08267636
_cell_formula_units_Z   2
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  0.19401871  0.38803742  0.25000000  1.0
  Y  Y1  1  0.80598129  0.61196258  0.75000000  1.0
  Y  Y2  1  0.61196258  0.80598129  0.25000000  1.0
  Y  Y3  1  0.38803742  0.19401871  0.75000000  1.0
  Y  Y4  1  0.19401871  0.80598129  0.25000000  1.0
  Y  Y5  1  0.80598129  0.19401871  0.75000000  1.0
  Al  Al6  1  0.33333300  0.66666700  0.02410616  1.0
  Al  Al7  1  0.66666700  0.33333300  0.97589384  1.0
  Al  Al8  1  0.66666700  0.33333300  0.52410616  1.0
  Al  Al9  1  0.33333300  0.66666700  0.47589384  1.0
  Al  Al10  1  0.16123990  0.32247980  0.57608340  1.0
  Al  Al11  1  0.83876010  0.67752020  0.42391660  1.0
  Al  Al12  1  0.67752020  0.83876010  0.57608340  1.0
  Al  Al13  1  0.83876010  0.67752020  0.07608340  1.0
  Al  Al14  1  0.32247980  0.16123990  0.42391660  1.0
  Al  Al15  1  0.16123990  0.32247980  0.92391660  1.0
  Al  Al16  1  0.16123990  0.83876010  0.57608340  1.0
  Al  Al17  1  0.32247980  0.16123990  0.07608340  1.0
  Al  Al18  1  0.83876010  0.16123990  0.42391660  1.0
  Al  Al19  1  0.67752020  0.83876010  0.92391660  1.0
  Al  Al20  1  0.83876010  0.16123990  0.07608340  1.0
  Al  Al21  1  0.16123990  0.83876010  0.92391660  1.0
  Al  Al22  1  0.56277274  0.12554648  0.25000000  1.0
  Al  Al23  1  0.43722726  0.87445352  0.75000000  1.0
  Al  Al24  1  0.87445352  0.43722726  0.25000000  1.0
  Al  Al25  1  0.12554648  0.56277274  0.75000000  1.0
  Al  Al26  1  0.56277274  0.43722726  0.25000000  1.0
  Al  Al27  1  0.43722726  0.56277274  0.75000000  1.0
  Al  Al28  1  0.00000000  0.00000000  0.25000000  1.0
  Al  Al29  1  0.00000000  0.00000000  0.75000000  1.0
  Co  Co30  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co31  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir32  1  0.50000000  0.00000000  0.00000000  1.0
  Ir  Ir33  1  0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir34  1  0.50000000  0.00000000  0.50000000  1.0
  Ir  Ir35  1  0.50000000  0.50000000  0.00000000  1.0
  Ir  Ir36  1  0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir37  1  0.50000000  0.50000000  0.50000000  1.0

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