Li2YAl

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1014462 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Li2YAl

MP-ID

mp-1014462

Elements

Sites

Density

2.1639

g/cm³

Volume

99.58

Å³

Cell a

6.6850

Cell b

6.6850

Cell c

6.6850

α Angle

151.27

β Angle

135.79

γ Angle

53.58

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
14.85	5.9675	100.0	(1,1,-1)
19.14	4.6360	34.5	(0,1,-1)
27.92	3.1957	13.8	(1,0,-1)
28.61	3.1206	16.3	(1,2,-2)
29.95	2.9838	24.0	(2,2,-2)
32.33	2.7692	40.6	(1,-1,0)
35.23	2.5476	9.3	(2,1,-2)
35.69	2.5156	15.4	(1,-1,1)
35.75	2.5119	43.9	(2,0,-1)
38.85	2.3180	17.3	(0,2,-2)
41.89	2.1566	3.6	(2,3,-3)
44.64	2.0297	30.9	(3,1,-2)
45.61	1.9892	5.9	(3,3,-3)
45.91	1.9766	6.9	(2,-1,0)
46.89	1.9374	2.6	(3,2,-3)
47.26	1.9233	13.0	(1,3,-3)
51.02	1.7900	6.3	(3,0,-1)
55.32	1.6607	2.0	(1,-2,2)
55.40	1.6584	4.2	(1,-1,-1)
57.00	1.6156	12.0	(4,2,-3)
57.03	1.6148	2.5	(3,4,-4)
57.69	1.5978	5.3	(2,0,-2)
59.17	1.5615	3.2	(2,-1,-1)
59.22	1.5603	5.3	(2,4,-4)

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Energy Properties

Formation Energy/atom

0.06497

eV/atom

Energy/atom

-7.88980

eV/atom

Energy above Hull

0.3005

eV/atom

Uncorrected Energy

-3.4211

eV/atom

Volume/atom

24.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

25.838

GPa

G_VRH

-9.986

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.722

Pugh Ratio K/G

-2.587

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-7.055

Lame λ

32.495

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

Alkali-AlkEarth

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

0.4254

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.879%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2575

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.489

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-7.0550

Homogeneous Poisson ν

0.7220

Homogeneity

0.7220

Related Tasks

Related computation task IDs (2)

aaacfsso aaadbihv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014462

Reference Citation

The crystal structure and related material properties of Li2YAl were obtained from the Materials Project database (MP-ID: mp-1014462, 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_Li2YAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68503312
_cell_length_b   6.68503312
_cell_length_c   6.68503312
_cell_angle_alpha   151.27260934
_cell_angle_beta   135.79113172
_cell_angle_gamma   53.57862086
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YAl
_chemical_formula_sum   'Li2 Y1 Al1'
_cell_volume   99.58090911
_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  0.22005700  0.22005700  0.00000000  1.0
  Li  Li1  1  0.77994300  0.77994300  0.00000000  1.0
  Y  Y2  1  0.50000000  0.50000000  0.00000000  1.0
  Al  Al3  1  0.00000000  0.00000000  0.00000000  1.0

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