LiAlO2

Elasticity Data ELA

MP-ID: mp-8001 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

LiAlO2

MP-ID

mp-8001

Elements

Sites

Density

3.4428

g/cm³

Volume

31.80

Å³

Cell a

4.9743

Cell b

4.9743

Cell c

4.9743

α Angle

32.61

β Angle

32.61

γ Angle

32.61

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
18.86	4.7057	100.0	(1,1,1)
37.73	2.3843	6.8	(1,0,0)
37.73	2.3843	13.7	(0,1,0)
45.46	1.9953	78.6	(2,1,1)
45.46	1.9953	39.3	(1,2,1)
49.63	1.8370	1.0	(1,2,2)
49.63	1.8370	1.0	(2,1,2)
49.63	1.8370	1.0	(2,2,1)
59.69	1.5490	5.5	(2,2,3)
59.69	1.5490	5.5	(3,2,2)
59.69	1.5490	5.5	(2,3,2)
65.47	1.4256	19.9	(3,2,3)
65.47	1.4256	9.9	(3,3,2)
67.01	1.3966	10.6	(1,-1,0)
67.01	1.3966	10.6	(1,0,-1)
67.01	1.3966	10.6	(0,1,-1)
70.31	1.3389	2.0	(2,0,1)
70.31	1.3389	2.0	(0,2,1)
70.31	1.3389	2.0	(0,1,2)
70.31	1.3389	2.0	(1,0,2)
70.31	1.3389	2.0	(2,1,0)
70.31	1.3389	2.0	(1,2,0)
81.89	1.1764	4.0	(4,4,4)
84.72	1.1442	4.8	(0,2,2)

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Energy Properties

Formation Energy/atom

-3.09694

eV/atom

Energy/atom

-6.98455

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.2845

eV/atom

Volume/atom

7.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

6.118

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

142.701

GPa

G_VRH

96.813

GPa

Young's Modulus E

236.872

GPa

Poisson Ratio ν

0.223

Pugh Ratio K/G

1.474

Vickers Hardness Est.

15.436

GPa

Ductility

Ductile

Anisotropy

1.304

Lame λ

78.159

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3040

Homogeneous Poisson ν

0.2230

Debye Temperature

1,092.4

Sound Velocity

5,869.3

m/s

Homogeneity

0.2230

Related Tasks

Related computation task IDs (4)

aaablvqp aaacmzeu aaaehiom aaafascl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8001

Reference Citation

The crystal structure and related material properties of LiAlO2 were obtained from the Materials Project database (MP-ID: mp-8001, 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_LiAlO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97433835
_cell_length_b   4.97433796
_cell_length_c   4.97433926
_cell_angle_alpha   32.61162233
_cell_angle_beta   32.61162795
_cell_angle_gamma   32.61164534
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlO2
_chemical_formula_sum   'Li1 Al1 O2'
_cell_volume   31.79552609
_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  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.23860672  0.23860672  0.23860672  1.0
  O  O3  1  0.76139328  0.76139328  0.76139328  1.0

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