Er20Zn6IrRu

High-Entropy Materials HEA

MP-ID: mp-3296331 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Er20Zn6IrRu

MP-ID

mp-3296331

Elements

Sites

Density

9.4239

g/cm³

Volume

710.27

Å³

Cell a

9.3193

Cell b

9.3192

Cell c

9.4435

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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
9.37	9.4435	1.3	(0,0,0,1)
10.96	8.0707	4.6	(1,0,-1,0)
10.96	8.0707	9.2	(1,-1,0,0)
14.44	6.1354	8.3	(1,0,-1,1)
14.44	6.1353	16.6	(1,-1,0,1)
19.05	4.6596	1.7	(2,-1,-1,0)
19.05	4.6596	1.7	(1,1,-2,0)
19.05	4.6596	1.7	(1,-2,1,0)
21.81	4.0755	13.9	(1,0,-1,2)
21.81	4.0755	27.8	(1,-1,0,2)
29.11	3.0677	21.6	(2,0,-2,2)
29.11	3.0677	43.2	(2,-2,0,2)
29.28	3.0504	30.1	(3,-1,-2,0)
29.28	3.0504	15.0	(3,-2,-1,0)
29.28	3.0504	15.0	(1,2,-3,0)
29.28	3.0504	15.0	(2,-3,1,0)
29.28	3.0504	15.0	(1,-3,2,0)
30.48	2.9327	29.7	(1,0,-1,3)
30.48	2.9327	59.4	(1,-1,0,3)
30.80	2.9028	9.2	(3,-1,-2,1)
30.80	2.9028	9.2	(2,1,-3,1)
30.80	2.9028	9.2	(3,-2,-1,1)
30.80	2.9028	9.2	(1,2,-3,1)
30.80	2.9027	18.5	(2,-3,1,1)

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Energy Properties

Formation Energy/atom

-0.32394

eV/atom

Energy/atom

-29.24380

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.2438

eV/atom

Volume/atom

25.37

Å³

c/a Ratio

1.0133

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2916

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.714

Element Family

Lanthanide

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8084

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7214

J/mol·K

Ω Parameter

25.1638

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.271%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2782

smaller = more stable mixing

VEC

11.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.434

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5832

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfofz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296331

Reference Citation

The crystal structure and related material properties of Er20Zn6IrRu were obtained from the Materials Project database (MP-ID: mp-3296331, 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_Er20Zn6IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.31924939
_cell_length_b   9.31919734
_cell_length_c   9.44347923
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99983607
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er20Zn6IrRu
_chemical_formula_sum   'Er20 Zn6 Ir1 Ru1'
_cell_volume   710.26893626
_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  0.99999800  0.99999582  0.49942513  1.0
  Er  Er1  1  0.99999800  0.99999582  0.00057487  1.0
  Er  Er2  1  0.20716164  0.79284154  0.44236980  1.0
  Er  Er3  1  0.20716329  0.41432442  0.44236703  1.0
  Er  Er4  1  0.58567905  0.79283961  0.44236754  1.0
  Er  Er5  1  0.79239397  0.20761050  0.55881386  1.0
  Er  Er6  1  0.79239151  0.58478003  0.55881611  1.0
  Er  Er7  1  0.41522232  0.20761320  0.55881530  1.0
  Er  Er8  1  0.79239397  0.20761050  0.94118614  1.0
  Er  Er9  1  0.79239151  0.58478003  0.94118389  1.0
  Er  Er10  1  0.41522232  0.20761320  0.94118470  1.0
  Er  Er11  1  0.20716164  0.79284154  0.05763020  1.0
  Er  Er12  1  0.20716329  0.41432442  0.05763297  1.0
  Er  Er13  1  0.58567905  0.79283961  0.05763246  1.0
  Er  Er14  1  0.54160922  0.45840002  0.25000000  1.0
  Er  Er15  1  0.54160282  0.08320437  0.25000000  1.0
  Er  Er16  1  0.91679157  0.45839972  0.25000000  1.0
  Er  Er17  1  0.45834143  0.54166775  0.75000000  1.0
  Er  Er18  1  0.45834031  0.91667816  0.75000000  1.0
  Er  Er19  1  0.08332194  0.54166092  0.75000000  1.0
  Zn  Zn20  1  0.88577182  0.11422459  0.25000000  1.0
  Zn  Zn21  1  0.88576909  0.77154281  0.25000000  1.0
  Zn  Zn22  1  0.22845520  0.11422582  0.25000000  1.0
  Zn  Zn23  1  0.11441592  0.88557384  0.75000000  1.0
  Zn  Zn24  1  0.11442050  0.22884213  0.75000000  1.0
  Zn  Zn25  1  0.77115484  0.88557527  0.75000000  1.0
  Ir  Ir26  1  0.33333012  0.66667063  0.25000000  1.0
  Ru  Ru27  1  0.66666264  0.33331873  0.75000000  1.0

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