Lu2AlNi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1070507 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Lu2AlNi2

MP-ID

mp-1070507

Elements

Sites

Density

9.4367

g/cm³

Volume

86.98

Å³

Cell a

5.2269

Cell b

5.2269

Cell c

5.2269

α Angle

133.78

β Angle

119.42

γ Angle

79.46

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
20.14	4.4093	14.8	(0,1,-1)
22.11	4.0199	12.1	(1,1,-1)
27.54	3.2384	84.8	(1,-1,0)
34.00	2.6365	15.9	(1,-1,1)
35.60	2.5219	100.0	(2,0,-1)
37.65	2.3891	32.5	(1,2,-2)
40.19	2.2438	46.9	(2,1,-2)
40.94	2.2046	47.6	(0,2,-2)
42.27	2.1382	38.0	(1,-2,1)
44.14	2.0517	32.5	(1,-1,-1)
45.11	2.0100	9.6	(2,2,-2)
48.97	1.8602	3.0	(2,-1,-1)
49.90	1.8275	3.2	(2,0,-2)
53.64	1.7088	4.3	(0,3,-2)
53.67	1.7078	2.2	(2,2,-3)
56.86	1.6192	7.7	(2,-2,0)
57.00	1.6157	15.7	(2,-2,1)
59.38	1.5565	17.5	(3,0,-2)
60.16	1.5381	11.4	(2,3,-3)
61.77	1.5019	27.8	(3,-1,-1)
61.89	1.4991	14.4	(1,-3,2)
61.99	1.4971	5.9	(3,2,-3)
63.27	1.4698	10.0	(0,3,-3)
64.95	1.4358	6.3	(3,1,-3)

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Energy Properties

Formation Energy/atom

-0.60945

eV/atom

Energy/atom

-21.98051

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9805

eV/atom

Volume/atom

17.40

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

2.0530

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.490%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2863

smaller = more stable mixing

VEC

5.400

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

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.400

Related Tasks

Related computation task IDs (5)

aaacixvb aaadsspr aaaekuow aaaeulsr aaafsrej

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1070507

Reference Citation

The crystal structure and related material properties of Lu2AlNi2 were obtained from the Materials Project database (MP-ID: mp-1070507, 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_Lu2AlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22690289
_cell_length_b   5.22690289
_cell_length_c   5.22690289
_cell_angle_alpha   133.77602055
_cell_angle_beta   119.41563524
_cell_angle_gamma   79.45646843
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2AlNi2
_chemical_formula_sum   'Lu2 Al1 Ni2'
_cell_volume   86.98079677
_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
  Lu  Lu0  1  0.29760318  0.79760318  0.50000000  1.0
  Lu  Lu1  1  0.70239682  0.20239682  0.50000000  1.0
  Al  Al2  1  -0.00000000  0.00000000  -0.00000000  1.0
  Ni  Ni3  1  0.26653282  0.50000000  0.76653282  1.0
  Ni  Ni4  1  0.73346718  0.50000000  0.23346718  1.0

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