ErInNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31427 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ErInNi

MP-ID

mp-31427

Elements

Sites

Density

9.7001

g/cm³

Volume

175.01

Å³

Cell a

7.3766

Cell b

7.3766

Cell c

3.7137

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
24.13	3.6883	8.8	(2,-1,-1,0)
27.79	3.2106	4.3	(1,0,-1,1)
27.93	3.1942	9.2	(2,0,-2,0)
34.27	2.6170	100.0	(2,-1,-1,1)
37.13	2.4217	72.8	(2,0,-2,1)
37.24	2.4146	53.2	(3,-1,-2,0)
42.45	2.1295	23.1	(3,0,-3,0)
44.77	2.0243	9.7	(3,-1,-2,1)
49.06	1.8569	19.0	(0,0,0,2)
49.42	1.8442	1.7	(4,-2,-2,0)
51.58	1.7718	15.5	(4,-1,-3,0)
55.40	1.6585	2.1	(2,-1,-1,2)
55.65	1.6517	3.5	(4,-2,-2,1)
57.40	1.6053	2.6	(2,0,-2,2)
57.64	1.5991	24.3	(4,-1,-3,1)
57.72	1.5971	3.0	(4,0,-4,0)
63.17	1.4719	22.2	(3,-1,-2,2)
63.40	1.4672	3.2	(4,0,-4,1)
63.47	1.4656	2.6	(5,-2,-3,0)
66.85	1.3995	11.5	(3,0,-3,2)
67.15	1.3941	2.0	(5,-1,-4,0)
68.87	1.3633	24.2	(5,-2,-3,1)
72.20	1.3085	1.1	(4,-2,-2,2)
72.41	1.3051	4.2	(5,-1,-4,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.50095

eV/atom

Energy/atom

-4.86996

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.3849

eV/atom

Volume/atom

19.45

Å³

c/a Ratio

0.5034

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

1.2330

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.418%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2901

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.778

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)

aaadmjna aaadsznm aaaemurw aaaeunel aaafsbku

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31427

Reference Citation

The crystal structure and related material properties of ErInNi were obtained from the Materials Project database (MP-ID: mp-31427, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ErInNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37662707
_cell_length_b   7.37662712
_cell_length_c   3.71371998
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999972
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErInNi
_chemical_formula_sum   'Er3 In3 Ni3'
_cell_volume   175.00701049
_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  0.00000000  0.58903302  0.50000000  1.0
  Er  Er1  1  0.41096698  0.41096698  0.50000000  1.0
  Er  Er2  1  0.58903302  -0.00000000  0.50000000  1.0
  In  In3  1  0.25533172  -0.00000000  -0.00000000  1.0
  In  In4  1  0.74466828  0.74466828  -0.00000000  1.0
  In  In5  1  0.00000000  0.25533172  -0.00000000  1.0
  Ni  Ni6  1  0.33333300  0.66666700  -0.00000000  1.0
  Ni  Ni7  1  -0.00000000  -0.00000000  0.50000000  1.0
  Ni  Ni8  1  0.66666700  0.33333300  0.00000000  1.0

Get direct link