LiAlNi2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-867812 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiAlNi2

MP-ID

mp-867812

Elements

Sites

Density

5.6351

g/cm³

Volume

44.59

Å³

Cell a

3.9802

Cell b

3.9802

Cell c

3.9802

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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
27.44	3.2499	7.7	(1,1,1)
27.44	3.2499	3.9	(0,1,0)
27.44	3.2498	3.9	(0,0,1)
31.79	2.8145	51.6	(0,1,1)
31.79	2.8145	51.6	(1,0,1)
31.79	2.8145	51.6	(1,1,0)
45.58	1.9901	50.0	(1,-1,0)
45.58	1.9901	100.0	(2,1,1)
45.58	1.9901	50.0	(1,1,2)
45.58	1.9901	50.0	(1,0,-1)
45.58	1.9901	50.0	(0,1,-1)
54.03	1.6972	1.1	(0,2,1)
54.03	1.6972	1.1	(2,0,1)
54.03	1.6972	1.1	(0,1,2)
54.03	1.6972	1.1	(1,2,0)
56.65	1.6249	9.0	(2,2,2)
56.65	1.6249	9.0	(2,0,0)
56.65	1.6249	9.0	(0,2,0)
56.65	1.6249	9.0	(0,0,2)
66.44	1.4072	15.1	(0,2,2)
66.44	1.4072	15.1	(2,0,2)
66.44	1.4072	15.1	(2,2,0)
75.54	1.2587	7.0	(1,-2,-1)
75.54	1.2587	3.5	(3,1,2)

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Energy Properties

Formation Energy/atom

-0.36870

eV/atom

Energy/atom

-8.63926

eV/atom

Energy above Hull

0.0195

eV/atom

Uncorrected Energy

-8.6393

eV/atom

Volume/atom

11.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0006

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

117.454

GPa

G_VRH

4.832

GPa

Young's Modulus E

14.300

GPa

Poisson Ratio ν

0.480

Pugh Ratio K/G

24.308

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-11.189

Lame λ

114.233

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.6542

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.967%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3797

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.661

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-11.1890

Homogeneous Poisson ν

0.4800

Debye Temperature

141.1

Sound Velocity

1,058.6

m/s

Homogeneity

0.4800

Related Tasks

Related computation task IDs (2)

aaacibfn aaaeiltz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867812

Reference Citation

The crystal structure and related material properties of LiAlNi2 were obtained from the Materials Project database (MP-ID: mp-867812, 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_LiAlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98023378
_cell_length_b   3.98023378
_cell_length_c   3.98023235
_cell_angle_alpha   59.99991714
_cell_angle_beta   59.99995275
_cell_angle_gamma   60.00001187
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlNi2
_chemical_formula_sum   'Li1 Al1 Ni2'
_cell_volume   44.58720009
_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
  Li  Li0  1  0.75000000  0.74999900  0.75000000  1.0
  Al  Al1  1  0.25000000  0.24999900  0.25000000  1.0
  Ni  Ni2  1  0.99999800  0.00000100  0.00000100  1.0
  Ni  Ni3  1  0.50000200  0.50000000  0.49999900  1.0

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