Er5Ir2Ru

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295205 · Space group: P4/ncc (#130)

Materials Project API

Basic Information

Formula

Er5Ir2Ru

MP-ID

mp-3295205

Elements

Sites

Density

12.1988

g/cm³

Volume

719.71

Å³

Cell a

10.6305

Cell b

10.6305

Cell c

6.3687

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/ncc

Point Group

4/mmm

Crystal System

Tetragonal

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
11.77	7.5169	1.6	(1,1,0)
23.35	3.8097	38.0	(2,1,1)
26.52	3.3617	2.2	(3,1,0)
28.02	3.1844	3.2	(0,0,2)
29.28	3.0504	30.5	(1,0,2)
30.06	2.9729	81.6	(3,1,1)
32.79	2.7317	23.7	(2,0,2)
33.49	2.6756	71.4	(3,2,1)
33.88	2.6457	53.4	(2,1,2)
35.84	2.5056	18.8	(3,3,0)
37.00	2.4296	1.9	(2,2,2)
37.64	2.3899	100.0	(4,1,1)
37.85	2.3771	77.0	(4,2,0)
37.99	2.3685	27.9	(3,0,2)
38.96	2.3118	64.5	(3,1,2)
40.51	2.2270	31.3	(4,2,1)
41.75	2.1634	13.1	(3,2,2)
43.40	2.0848	2.0	(5,1,0)
44.40	2.0404	27.4	(4,0,2)
44.95	2.0167	4.9	(4,3,1)
45.80	1.9814	1.3	(5,1,1)
46.10	1.9691	4.0	(3,3,2)
46.87	1.9384	46.7	(2,1,3)
47.75	1.9049	1.3	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.80588

eV/atom

Energy/atom

-38.27718

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.2772

eV/atom

Volume/atom

22.49

Å³

c/a Ratio

0.5991

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2157

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.625

Element Family

Lanthanide

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.998%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4648

smaller = more stable mixing

VEC

10.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

Er-rich Multi-Component

Matrix Element

Er · 0.625

Related Tasks

Related computation task IDs (1)

aaahfmor

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295205

Reference Citation

The crystal structure and related material properties of Er5Ir2Ru were obtained from the Materials Project database (MP-ID: mp-3295205, 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_Er5Ir2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.63049210
_cell_length_b   10.63049210
_cell_length_c   6.36872083
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5Ir2Ru
_chemical_formula_sum   'Er20 Ir8 Ru4'
_cell_volume   719.71234219
_cell_formula_units_Z   4
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  0.29344363  0.08624464  0.38172262  1.0
  Er  Er1  1  0.29344363  0.91375536  0.88172262  1.0
  Er  Er2  1  0.70655637  0.08624464  0.88172262  1.0
  Er  Er3  1  0.70655637  0.91375536  0.38172262  1.0
  Er  Er4  1  0.58624464  0.79344363  0.88172262  1.0
  Er  Er5  1  0.58624464  0.20655637  0.38172262  1.0
  Er  Er6  1  0.41375536  0.79344363  0.38172262  1.0
  Er  Er7  1  0.41375536  0.20655637  0.88172262  1.0
  Er  Er8  1  0.20655637  0.41375536  0.61827738  1.0
  Er  Er9  1  0.20655637  0.58624464  0.11827738  1.0
  Er  Er10  1  0.79344363  0.41375536  0.11827738  1.0
  Er  Er11  1  0.79344363  0.58624464  0.61827738  1.0
  Er  Er12  1  0.91375536  0.70655637  0.11827738  1.0
  Er  Er13  1  0.91375536  0.29344363  0.61827738  1.0
  Er  Er14  1  0.08624464  0.70655637  0.61827738  1.0
  Er  Er15  1  0.08624464  0.29344363  0.11827738  1.0
  Er  Er16  1  0.00000000  0.00000000  0.50000000  1.0
  Er  Er17  1  0.00000000  0.00000000  0.00000000  1.0
  Er  Er18  1  0.50000000  0.50000000  0.00000000  1.0
  Er  Er19  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir20  1  0.84752155  0.15247845  0.25000000  1.0
  Ir  Ir21  1  0.84752155  0.84752155  0.75000000  1.0
  Ir  Ir22  1  0.15247845  0.15247845  0.75000000  1.0
  Ir  Ir23  1  0.15247845  0.84752155  0.25000000  1.0
  Ir  Ir24  1  0.65247845  0.34752155  0.75000000  1.0
  Ir  Ir25  1  0.65247845  0.65247845  0.25000000  1.0
  Ir  Ir26  1  0.34752155  0.34752155  0.25000000  1.0
  Ir  Ir27  1  0.34752155  0.65247845  0.75000000  1.0
  Ru  Ru28  1  0.50000000  0.00000000  0.13205512  1.0
  Ru  Ru29  1  0.50000000  0.00000000  0.63205512  1.0
  Ru  Ru30  1  0.00000000  0.50000000  0.86794488  1.0
  Ru  Ru31  1  0.00000000  0.50000000  0.36794488  1.0

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