Er3Hf(Al3Ir)6

High-Entropy Materials HEA

MP-ID: mp-3292823 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Er3Hf(Al3Ir)6

MP-ID

mp-3292823

Elements

Sites

Density

8.5208

g/cm³

Volume

451.97

Å³

Cell a

7.4735

Cell b

7.4642

Cell c

9.3214

α Angle

90.00

β Angle

90.00

γ Angle

119.63

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
13.63	6.4961	5.4	(1,0,-1,0)
13.65	6.4880	4.3	(0,1,-1,0)
13.72	6.4563	13.6	(1,-1,0,0)
16.63	5.3295	12.1	(1,0,-1,1)
16.65	5.3251	13.7	(0,1,-1,1)
19.04	4.6607	25.3	(0,0,0,2)
23.49	3.7869	1.9	(1,0,-1,2)
23.50	3.7852	1.6	(0,1,-1,2)
23.54	3.7789	4.3	(1,-1,0,2)
23.69	3.7551	29.0	(1,1,-2,0)
23.81	3.7367	28.7	(2,-1,-1,0)
23.84	3.7320	28.3	(1,-2,1,0)
25.57	3.4831	22.1	(1,1,-2,1)
25.69	3.4684	22.5	(2,-1,-1,1)
25.71	3.4647	22.3	(1,-2,1,1)
27.63	3.2281	4.7	(2,-2,0,0)
29.11	3.0672	5.6	(2,0,-2,1)
29.15	3.0637	5.7	(0,2,-2,1)
30.57	2.9241	100.0	(1,1,-2,2)
30.67	2.9154	98.8	(2,-1,-1,2)
30.69	2.9132	99.5	(1,-2,1,2)
31.93	2.8030	3.4	(1,0,-1,3)
31.94	2.8023	3.5	(0,1,-1,3)
33.63	2.6648	2.6	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.93196

eV/atom

Energy/atom

-21.72702

eV/atom

Energy above Hull

0.0002

eV/atom

Uncorrected Energy

-21.7270

eV/atom

Volume/atom

16.14

Å³

c/a Ratio

1.2473

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

0.8513

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.626%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2949

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.958

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjbb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292823

Reference Citation

The crystal structure and related material properties of Er3Hf(Al3Ir)6 were obtained from the Materials Project database (MP-ID: mp-3292823, 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_Er3Hf(Al3Ir)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47354329
_cell_length_b   7.46420825
_cell_length_c   9.32135961
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.63332085
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3Hf(Al3Ir)6
_chemical_formula_sum   'Er3 Hf1 Al18 Ir6'
_cell_volume   451.97357422
_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
  Er  Er0  1  0.00483836  0.32789683  0.75000000  1.0
  Er  Er1  1  0.67142653  0.99514576  0.25000000  1.0
  Er  Er2  1  0.32908581  0.00543564  0.75000000  1.0
  Hf  Hf3  1  0.99554871  0.67202880  0.25000000  1.0
  Al  Al4  1  0.12807445  0.12515341  0.25000000  1.0
  Al  Al5  1  0.87058867  0.86969302  0.75000000  1.0
  Al  Al6  1  0.00055956  0.33761848  0.07734249  1.0
  Al  Al7  1  0.99911571  0.66514037  0.92837026  1.0
  Al  Al8  1  0.99911571  0.66514037  0.57162974  1.0
  Al  Al9  1  0.33264058  0.99865843  0.42248248  1.0
  Al  Al10  1  0.00055956  0.33761848  0.42265751  1.0
  Al  Al11  1  0.66475083  0.99812492  0.57425605  1.0
  Al  Al12  1  0.66475083  0.99812492  0.92574395  1.0
  Al  Al13  1  0.33264058  0.99865843  0.07751752  1.0
  Al  Al14  1  0.33384318  0.33389428  0.54946725  1.0
  Al  Al15  1  0.66883518  0.66676763  0.44310646  1.0
  Al  Al16  1  0.66883518  0.66676763  0.05689354  1.0
  Al  Al17  1  0.33384318  0.33389428  0.95053275  1.0
  Al  Al18  1  0.33515198  0.54880623  0.25000000  1.0
  Al  Al19  1  0.66059630  0.45197206  0.75000000  1.0
  Al  Al20  1  0.55408715  0.34413321  0.25000000  1.0
  Al  Al21  1  0.45148459  0.65981149  0.75000000  1.0
  Ir  Ir22  1  0.67291606  0.32802526  0.00125952  1.0
  Ir  Ir23  1  0.32766857  0.67273176  0.00172095  1.0
  Ir  Ir24  1  0.32766857  0.67273176  0.49827905  1.0
  Ir  Ir25  1  0.67291606  0.32802526  0.49874048  1.0
  Ir  Ir26  1  0.99923006  0.99900264  0.00153852  1.0
  Ir  Ir27  1  0.99923006  0.99900264  0.49846148  1.0

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