LiAl2Tc

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-982666 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiAl2Tc

MP-ID

mp-982666

Elements

Sites

Density

4.6715

g/cm³

Volume

56.48

Å³

Cell a

4.3067

Cell b

4.3067

Cell c

4.3067

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 10)

2θ	d (Å)	I	hkl
25.33	3.5164	94.2	(1,1,1)
29.33	3.0453	13.9	(1,1,0)
41.96	2.1534	100.0	(2,1,1)
49.64	1.8364	43.5	(2,2,1)
52.01	1.7582	3.8	(2,2,2)
60.84	1.5227	16.3	(2,2,0)
66.97	1.3973	17.2	(3,2,2)
68.95	1.3619	4.6	(3,2,1)
76.64	1.2433	32.5	(3,3,2)
82.25	1.1721	12.9	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.32945

eV/atom

Energy/atom

-10.78334

eV/atom

Energy above Hull

0.0245

eV/atom

Uncorrected Energy

-5.2220

eV/atom

Volume/atom

14.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

115.850

GPa

G_VRH

61.853

GPa

Young's Modulus E

157.525

GPa

Poisson Ratio ν

0.273

Pugh Ratio K/G

1.873

Vickers Hardness Est.

7.718

GPa

Ductility

Brittle

Anisotropy

2.169

Lame λ

74.615

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

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

5.1333

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.199%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3362

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.617

Family

Al-based Alloy

Matrix Element

Al · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.1690

Homogeneous Poisson ν

0.2730

Debye Temperature

686.8

Sound Velocity

4,051.0

m/s

Homogeneity

0.2730

Related Tasks

Related computation task IDs (1)

aaaddfmg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982666

Reference Citation

The crystal structure and related material properties of LiAl2Tc were obtained from the Materials Project database (MP-ID: mp-982666, 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_LiAl2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30673426
_cell_length_b   4.30673426
_cell_length_c   4.30673426
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2Tc
_chemical_formula_sum   'Li1 Al2 Tc1'
_cell_volume   56.48449205
_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  0.50000000  0.50000000  0.50000000  1.0
  Al  Al1  1  0.75000000  0.75000000  0.75000000  1.0
  Al  Al2  1  0.25000000  0.25000000  0.25000000  1.0
  Tc  Tc3  1  0.00000000  0.00000000  0.00000000  1.0

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