ErAlNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078826 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ErAlNi

MP-ID

mp-1078826

Elements

Sites

Density

8.0320

g/cm³

Volume

156.87

Å³

Cell a

6.8519

Cell b

6.8519

Cell c

3.8583

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
14.93	5.9339	15.5	(1,0,-1,0)
23.05	3.8583	30.5	(0,0,0,1)
26.01	3.4260	38.4	(2,-1,-1,0)
30.12	2.9670	36.8	(2,0,-2,0)
35.03	2.5618	100.0	(2,-1,-1,1)
38.27	2.3520	99.4	(2,0,-2,1)
40.21	2.2428	32.3	(3,-1,-2,0)
45.88	1.9780	16.9	(3,0,-3,0)
46.85	1.9390	18.0	(3,-1,-2,1)
47.11	1.9292	22.8	(0,0,0,2)
49.69	1.8347	1.6	(1,0,-1,2)
51.95	1.7602	1.4	(3,0,-3,1)
53.49	1.7130	6.9	(4,-2,-2,0)
54.60	1.6810	10.4	(2,-1,-1,2)
55.86	1.6458	26.3	(4,-1,-3,0)
56.93	1.6173	12.4	(2,0,-2,2)
59.00	1.5656	2.1	(4,-2,-2,1)
61.23	1.5138	37.6	(4,-1,-3,1)
63.62	1.4626	16.7	(3,-1,-2,2)
67.86	1.3811	10.0	(3,0,-3,2)
68.99	1.3613	3.1	(5,-2,-3,0)
73.08	1.2949	2.4	(5,-1,-4,0)
73.66	1.2861	1.3	(0,0,0,3)
73.81	1.2838	17.9	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.62011

eV/atom

Energy/atom

-5.31792

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1782

eV/atom

Volume/atom

17.43

Å³

c/a Ratio

0.5631

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

1.3899

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.284%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2740

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)

aaadmimk aaadswxs aaaemhmk aaaeukrb aaafdiyw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078826

Reference Citation

The crystal structure and related material properties of ErAlNi were obtained from the Materials Project database (MP-ID: mp-1078826, 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_ErAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85189058
_cell_length_b   6.85189058
_cell_length_c   3.85833838
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000115
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErAlNi
_chemical_formula_sum   'Er3 Al3 Ni3'
_cell_volume   156.87429154
_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  0.41696816  -0.00000000  0.50000000  1.0
  Er  Er1  1  -0.00000000  0.41696816  0.50000000  1.0
  Er  Er2  1  0.58303184  0.58303184  0.50000000  1.0
  Al  Al3  1  0.76535156  -0.00000000  0.00000000  1.0
  Al  Al4  1  -0.00000000  0.76535156  -0.00000000  1.0
  Al  Al5  1  0.23464844  0.23464844  -0.00000000  1.0
  Ni  Ni6  1  0.33333300  0.66666700  -0.00000000  1.0
  Ni  Ni7  1  0.66666700  0.33333300  -0.00000000  1.0
  Ni  Ni8  1  -0.00000000  -0.00000000  0.50000000  1.0

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