LiAl3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-975906 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

LiAl3

MP-ID

mp-975906

Elements

Sites

Density

2.2850

g/cm³

Volume

63.87

Å³

Cell a

4.8882

Cell b

4.8882

Cell c

4.8882

α Angle

131.65

β Angle

131.65

γ Angle

70.78

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 21)

2θ	d (Å)	I	hkl
22.31	3.9851	7.6	(1,1,-1)
24.89	3.5774	22.7	(1,0,0)
31.61	2.8308	5.9	(0,0,1)
39.03	2.3078	100.0	(1,1,0)
40.76	2.2136	5.7	(2,1,-1)
45.31	2.0017	32.2	(1,-1,1)
45.52	1.9926	15.9	(2,2,-2)
51.06	1.7887	2.9	(2,0,0)
52.38	1.7468	5.3	(1,0,1)
56.48	1.6294	2.1	(2,2,-1)
62.56	1.4847	3.1	(2,1,0)
62.74	1.4810	1.5	(3,2,-2)
66.00	1.4154	10.4	(0,0,2)
66.17	1.4122	20.6	(3,1,-1)
70.62	1.3338	1.1	(1,1,1)
71.71	1.3161	1.0	(2,-1,1)
79.43	1.2065	24.1	(2,0,1)
79.74	1.2026	11.9	(3,3,-2)
80.71	1.1905	1.5	(3,2,-1)
83.84	1.1539	10.5	(2,2,0)
89.02	1.0997	1.2	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.07759

eV/atom

Energy/atom

-5.72334

eV/atom

Energy above Hull

0.0267

eV/atom

Uncorrected Energy

-5.7233

eV/atom

Volume/atom

15.97

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

62.466

GPa

G_VRH

39.623

GPa

Young's Modulus E

98.122

GPa

Poisson Ratio ν

0.238

Pugh Ratio K/G

1.577

Vickers Hardness Est.

7.105

GPa

Ductility

Ductile

Anisotropy

0.273

Lame λ

36.051

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.914

Family

Al-based Alloy

Matrix Element

Al · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2730

Homogeneous Poisson ν

0.2380

Debye Temperature

545.7

Sound Velocity

4,616.7

m/s

Homogeneity

0.2380

Related Tasks

Related computation task IDs (2)

aaacdntp aaaelbls

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975906

Reference Citation

The crystal structure and related material properties of LiAl3 were obtained from the Materials Project database (MP-ID: mp-975906, 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_LiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88817397
_cell_length_b   4.88817397
_cell_length_c   4.88817397
_cell_angle_alpha   131.65465922
_cell_angle_beta   131.65465922
_cell_angle_gamma   70.77500501
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl3
_chemical_formula_sum   'Li1 Al3'
_cell_volume   63.86679705
_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  -0.00000000  -0.00000000  0.00000000  1.0
  Al  Al1  1  0.74999800  0.24999900  0.49999900  1.0
  Al  Al2  1  0.24999900  0.74999800  0.49999900  1.0
  Al  Al3  1  0.50000100  0.50000100  0.00000000  1.0

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