ErInAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30375 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ErInAu

MP-ID

mp-30375

Elements

Sites

Density

11.8992

g/cm³

Volume

200.55

Å³

Cell a

7.6252

Cell b

7.6252

Cell c

3.9829

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

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
23.33	3.8126	15.3	(2,-1,-1,0)
26.13	3.4106	11.7	(1,0,-1,1)
27.00	3.3018	4.5	(2,0,-2,0)
32.51	2.7542	83.9	(2,-1,-1,1)
35.31	2.5419	100.0	(2,0,-2,1)
35.98	2.4959	31.6	(3,-1,-2,0)
41.00	2.2012	52.4	(3,0,-3,0)
42.75	2.1150	39.3	(3,-1,-2,1)
45.55	1.9915	26.9	(0,0,0,2)
47.71	1.9063	8.4	(4,-2,-2,0)
49.79	1.8315	9.8	(4,-1,-3,0)
51.79	1.7652	4.0	(2,-1,-1,2)
53.27	1.7195	3.6	(4,-2,-2,1)
53.75	1.7053	1.4	(2,0,-2,2)
55.20	1.6640	10.3	(4,-1,-3,1)
55.68	1.6509	1.4	(4,0,-4,0)
59.37	1.5567	14.5	(3,-1,-2,2)
61.18	1.5150	2.1	(5,-2,-3,0)
62.94	1.4768	29.7	(3,0,-3,2)
64.69	1.4410	9.1	(5,-1,-4,0)
65.97	1.4160	35.3	(5,-2,-3,1)
68.09	1.3771	5.9	(4,-2,-2,2)
69.35	1.3551	5.8	(5,-1,-4,1)
69.76	1.3481	7.2	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.85692

eV/atom

Energy/atom

-36.55325

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.5533

eV/atom

Volume/atom

22.28

Å³

c/a Ratio

0.5223

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Er · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.9722

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.111%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5333

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.509

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Er-rich Multi-Component

Matrix Element

Er · 0.333

Related Tasks

Related computation task IDs (5)

aaadmkgx aaadssmt aaaemegj aaaeupun aaafxdpk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30375

Reference Citation

The crystal structure and related material properties of ErInAu were obtained from the Materials Project database (MP-ID: mp-30375, 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_ErInAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62515544
_cell_length_b   7.62515538
_cell_length_c   3.98291941
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000026
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErInAu
_chemical_formula_sum   'Er3 In3 Au3'
_cell_volume   200.55317821
_cell_formula_units_Z   3
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  0.59572355  -0.00000000  0.50000000  1.0
  Er  Er1  1  0.40427645  0.40427645  0.50000000  1.0
  Er  Er2  1  0.00000000  0.59572355  0.50000000  1.0
  In  In3  1  0.00000000  0.26049838  -0.00000000  1.0
  In  In4  1  0.73950162  0.73950162  0.00000000  1.0
  In  In5  1  0.26049838  -0.00000000  -0.00000000  1.0
  Au  Au6  1  0.66666700  0.33333300  0.00000000  1.0
  Au  Au7  1  0.33333300  0.66666700  -0.00000000  1.0
  Au  Au8  1  -0.00000000  -0.00000000  0.50000000  1.0

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