Li2AlAg

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-31168 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Li2AlAg

MP-ID

mp-31168

Elements

Sites

Density

4.0642

g/cm³

Volume

60.77

Å³

Cell a

4.4130

Cell b

4.4130

Cell c

4.4130

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 21)

2θ	d (Å)	I	hkl
24.71	3.6032	100.0	(1,0,0)
28.61	3.1204	20.8	(1,0,1)
28.61	3.1204	10.4	(1,1,0)
40.90	2.2065	12.0	(1,-1,0)
40.90	2.2065	60.1	(1,0,-1)
48.37	1.8817	15.5	(1,-1,1)
48.37	1.8817	30.9	(2,1,0)
50.67	1.8016	4.1	(2,0,0)
50.67	1.8016	4.1	(0,0,2)
59.22	1.5602	11.6	(2,2,0)
65.16	1.4318	3.0	(2,-1,0)
65.16	1.4318	15.1	(2,0,-1)
67.07	1.3955	1.7	(2,-1,1)
67.07	1.3955	8.3	(2,1,-1)
74.48	1.2739	7.6	(2,-1,-1)
74.48	1.2739	15.3	(3,1,0)
79.86	1.2011	5.1	(3,0,0)
79.86	1.2011	8.4	(3,2,0)
88.66	1.1032	1.2	(2,-2,0)
88.66	1.1032	2.5	(2,0,-2)
88.66	1.1032	3.7	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.24717

eV/atom

Energy/atom

-8.46252

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.4625

eV/atom

Volume/atom

15.19

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

K_VRH

50.135

GPa

G_VRH

25.281

GPa

Young's Modulus E

64.929

GPa

Poisson Ratio ν

0.284

Pugh Ratio K/G

1.983

Vickers Hardness Est.

2.940

GPa

Ductility

Brittle

Anisotropy

3.486

Lame λ

33.281

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

0.2158

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.886%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4109

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.797

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.4860

Homogeneous Poisson ν

0.2840

Debye Temperature

334.1

Sound Velocity

2,780.3

m/s

Homogeneity

0.2840

Related Tasks

Related computation task IDs (5)

aaadmtuc aaadrmkp aaaehcbi aaaeupja aaafbyoi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31168

Reference Citation

The crystal structure and related material properties of Li2AlAg were obtained from the Materials Project database (MP-ID: mp-31168, 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_Li2AlAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41296152
_cell_length_b   4.41296145
_cell_length_c   4.41296135
_cell_angle_alpha   60.00000081
_cell_angle_beta   60.00000132
_cell_angle_gamma   60.00000903
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2AlAg
_chemical_formula_sum   'Li2 Al1 Ag1'
_cell_volume   60.76806900
_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  0.25000000  0.25000000  0.25000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.50000000  1.0
  Al  Al2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Ag  Ag3  1  0.75000000  0.75000000  0.75000000  1.0

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