Er2AlNi2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1068244 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Er2AlNi2

MP-ID

mp-1068244

Elements

Sites

Density

8.8621

g/cm³

Volume

89.73

Å³

Cell a

5.2847

Cell b

5.2847

Cell c

5.2847

α Angle

133.85

β Angle

119.50

γ Angle

79.33

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
19.93	4.4555	14.1	(1,0,0)
21.85	4.0681	10.7	(1,1,-1)
27.28	3.2695	81.9	(0,0,1)
33.66	2.6625	15.0	(1,-1,1)
35.22	2.5485	100.0	(1,1,0)
37.20	2.4167	31.7	(2,1,-1)
39.72	2.2690	47.1	(1,2,-1)
40.49	2.2278	48.2	(2,0,0)
41.83	2.1594	39.3	(1,0,1)
43.71	2.0711	32.8	(1,-1,-1)
44.54	2.0341	10.2	(2,2,-2)
48.47	1.8781	2.9	(0,1,1)
49.38	1.8457	2.8	(0,2,0)
53.02	1.7271	2.2	(2,2,-1)
53.03	1.7270	3.6	(2,1,0)
56.27	1.6348	7.3	(0,0,2)
56.40	1.6315	15.5	(1,-1,2)
58.71	1.5726	17.0	(1,2,0)
59.39	1.5562	11.2	(3,2,-2)
61.09	1.5169	28.1	(1,1,1)
61.19	1.5146	5.5	(2,3,-2)
61.21	1.5143	14.1	(2,0,1)
62.54	1.4852	10.0	(3,0,0)
64.18	1.4512	6.6	(1,3,-1)

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Energy Properties

Formation Energy/atom

-0.57303

eV/atom

Energy/atom

-5.46129

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.2837

eV/atom

Volume/atom

17.95

Å³

c/a Ratio

1.0000

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

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.9917

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.490%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3000

smaller = more stable mixing

VEC

9.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (5)

aaacixxp aaadsrmv aaaekusp aaaeulmu aaafbytg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1068244

Reference Citation

The crystal structure and related material properties of Er2AlNi2 were obtained from the Materials Project database (MP-ID: mp-1068244, 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_Er2AlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28468044
_cell_length_b   5.28468044
_cell_length_c   5.28468044
_cell_angle_alpha   133.85323925
_cell_angle_beta   119.49523300
_cell_angle_gamma   79.32926627
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2AlNi2
_chemical_formula_sum   'Er2 Al1 Ni2'
_cell_volume   89.73116076
_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  0.70274499  0.20274499  0.50000000  1.0
  Er  Er1  1  0.29725501  0.79725501  0.50000000  1.0
  Al  Al2  1  -0.00000000  0.00000000  -0.00000000  1.0
  Ni  Ni3  1  0.26679456  0.50000000  0.76679456  1.0
  Ni  Ni4  1  0.73320544  0.50000000  0.23320544  1.0

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