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LiAl

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1067 · Space group: Fd-3m (#227)

Basic Information

Formula
LiAl
MP-ID
mp-1067
Elements
2
Sites
4
Density
1.7794
g/cm³
Volume
63.31
ų
Cell a
4.4710
Å
Cell b
4.4710
Å
Cell c
4.4751
Å
α Angle
119.97
°
β Angle
119.97
°
γ Angle
90.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
24.37 3.6528 31.6 (0,1,-1)
24.37 3.6528 94.7 (1,0,-1)
40.31 2.2375 33.3 (1,1,-2)
40.31 2.2375 100.0 (1,-1,1)
40.35 2.2355 33.2 (0,2,-1)
40.35 2.2355 33.2 (2,0,-1)
47.63 1.9093 14.0 (1,0,-2)
47.63 1.9093 4.7 (0,1,1)
47.70 1.9068 14.0 (2,1,-2)
47.70 1.9068 23.3 (2,-1,0)
58.26 1.5836 11.1 (0,0,2)
58.38 1.5807 22.1 (2,2,-2)
64.15 1.4518 5.7 (2,1,-3)
64.15 1.4518 3.8 (2,-1,1)
64.15 1.4518 5.7 (2,1,0)
64.20 1.4507 1.9 (0,3,-2)
64.20 1.4507 5.7 (3,0,-2)
73.25 1.2922 5.6 (0,2,-3)
73.25 1.2922 11.1 (2,0,-3)
73.25 1.2922 5.6 (0,2,1)
73.33 1.2911 11.1 (1,3,-3)
73.33 1.2911 11.1 (3,1,-3)
73.33 1.2911 22.1 (3,-1,-2)
78.47 1.2189 2.2 (1,0,-3)
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Energy Properties

Formation Energy/atom
-0.20848
eV/atom
Energy/atom
-4.76788
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.7679
eV/atom
Volume/atom
15.83
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
48.228
GPa
GVRH
32.432
GPa
Young's Modulus E
79.480
GPa
Poisson Ratio ν
0.225
Pugh Ratio K/G
1.487
Vickers Hardness Est.
6.623
GPa
Ductility
Ductile
Anisotropy
2.236
Lame λ
26.607
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
Li · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.2360
Homogeneous Poisson ν
0.2250
Debye Temperature
560.3
K
Sound Velocity
4,726.3
m/s
Homogeneity
0.2250

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1067
Reference Citation

The crystal structure and related material properties of LiAl were obtained from the Materials Project database (MP-ID: mp-1067, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_LiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47100639
_cell_length_b   4.47100668
_cell_length_c   4.47506851
_cell_angle_alpha   119.96999422
_cell_angle_beta   119.96998342
_cell_angle_gamma   89.99999585
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl
_chemical_formula_sum   'Li2 Al2'
_cell_volume   63.31241035
_cell_formula_units_Z   2
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  0.37500000  0.62500000  0.75000000  1.0
  Li  Li1  1  0.62500000  0.37500000  0.25000000  1.0
  Al  Al2  1  0.87500000  0.12500000  0.75000000  1.0
  Al  Al3  1  0.12500000  0.87500000  0.25000000  1.0
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