Er3Al12CoIr3

High-Entropy Materials HEA

MP-ID: mp-3292178 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Er3Al12CoIr3

MP-ID

mp-3292178

Elements

Sites

Density

7.9241

g/cm³

Volume

612.38

Å³

Cell a

8.7032

Cell b

8.7032

Cell c

9.3353

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
11.74	7.5372	16.3	(1,0,-1,0)
15.11	5.8644	23.0	(1,0,-1,1)
19.01	4.6677	3.0	(0,0,0,2)
20.41	4.3516	3.8	(2,-1,-1,0)
20.41	4.3516	7.6	(1,1,-2,0)
22.40	3.9683	5.3	(1,0,-1,2)
23.61	3.7686	24.1	(2,0,-2,0)
25.49	3.4946	29.7	(2,0,-2,1)
30.49	2.9322	100.0	(2,0,-2,2)
31.09	2.8763	6.4	(1,0,-1,3)
31.40	2.8488	1.8	(3,-1,-2,0)
35.74	2.5124	7.6	(3,0,-3,0)
36.97	2.4317	38.9	(3,-1,-2,2)
37.06	2.4261	17.9	(3,0,-3,1)
37.48	2.3995	33.6	(2,0,-2,3)
38.58	2.3338	25.9	(0,0,0,4)
40.46	2.2294	2.9	(1,0,-1,4)
40.79	2.2123	1.1	(3,0,-3,2)
41.50	2.1758	59.7	(4,-2,-2,0)
43.05	2.1012	1.3	(3,-1,-2,3)
44.03	2.0567	1.7	(2,-1,-1,4)
45.73	1.9842	14.7	(2,0,-2,4)
46.02	1.9721	11.6	(4,-2,-2,2)
46.45	1.9548	7.9	(3,0,-3,3)

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Energy Properties

Formation Energy/atom

-0.86016

eV/atom

Energy/atom

-19.43247

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.4325

eV/atom

Volume/atom

16.12

Å³

c/a Ratio

1.0726

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

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

1.2921

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.125%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2793

smaller = more stable mixing

VEC

5.684

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.259

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7416

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahficg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292178

Reference Citation

The crystal structure and related material properties of Er3Al12CoIr3 were obtained from the Materials Project database (MP-ID: mp-3292178, 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_Er3Al12CoIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.70322326
_cell_length_b   8.70322305
_cell_length_c   9.33530137
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000079
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3Al12CoIr3
_chemical_formula_sum   'Er6 Al24 Co2 Ir6'
_cell_volume   612.37747780
_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
  Er  Er0  1  0.19486907  0.38974014  0.25000000  1.0
  Er  Er1  1  0.80513093  0.61025986  0.75000000  1.0
  Er  Er2  1  0.61025986  0.80513093  0.25000000  1.0
  Er  Er3  1  0.38974014  0.19486907  0.75000000  1.0
  Er  Er4  1  0.19486907  0.80513093  0.25000000  1.0
  Er  Er5  1  0.80513093  0.19486907  0.75000000  1.0
  Al  Al6  1  0.33333300  0.66666700  0.02594187  1.0
  Al  Al7  1  0.66666700  0.33333300  0.97405813  1.0
  Al  Al8  1  0.66666700  0.33333300  0.52594187  1.0
  Al  Al9  1  0.33333300  0.66666700  0.47405813  1.0
  Al  Al10  1  0.16083295  0.32166590  0.57685198  1.0
  Al  Al11  1  0.83916705  0.67833410  0.42314802  1.0
  Al  Al12  1  0.67833410  0.83916705  0.57685198  1.0
  Al  Al13  1  0.83916705  0.67833410  0.07685198  1.0
  Al  Al14  1  0.32166590  0.16083295  0.42314802  1.0
  Al  Al15  1  0.16083295  0.32166590  0.92314802  1.0
  Al  Al16  1  0.16083295  0.83916705  0.57685198  1.0
  Al  Al17  1  0.32166590  0.16083295  0.07685198  1.0
  Al  Al18  1  0.83916705  0.16083295  0.42314802  1.0
  Al  Al19  1  0.67833410  0.83916705  0.92314802  1.0
  Al  Al20  1  0.83916705  0.16083295  0.07685198  1.0
  Al  Al21  1  0.16083295  0.83916705  0.92314802  1.0
  Al  Al22  1  0.56260992  0.12521783  0.25000000  1.0
  Al  Al23  1  0.43739008  0.87478217  0.75000000  1.0
  Al  Al24  1  0.87478217  0.43739008  0.25000000  1.0
  Al  Al25  1  0.12521783  0.56260992  0.75000000  1.0
  Al  Al26  1  0.56260992  0.43739008  0.25000000  1.0
  Al  Al27  1  0.43739008  0.56260992  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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