LiGaO2

Elasticity Data ELA

MP-ID: mp-8002 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

LiGaO2

MP-ID

mp-8002

Elements

Sites

Density

4.9000

g/cm³

Volume

36.82

Å³

Cell a

2.9504

Cell b

2.9504

Cell c

5.1732

α Angle

73.43

β Angle

73.43

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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 24)

2θ	d (Å)	I	hkl
18.16	4.8847	100.0	(0,0,1)
35.67	2.5172	45.0	(1,1,1)
36.80	2.4424	7.0	(0,0,2)
37.27	2.4126	19.0	(1,1,0)
43.17	2.0958	23.3	(1,1,2)
43.17	2.0958	46.7	(1,0,-1)
47.19	1.9260	16.5	(1,0,2)
56.52	1.6282	2.6	(0,0,3)
56.86	1.6193	5.2	(1,1,3)
56.86	1.6193	10.4	(1,0,-2)
62.37	1.4887	13.4	(1,0,3)
62.37	1.4887	6.7	(1,1,-2)
63.01	1.4752	20.3	(2,1,1)
66.17	1.4122	5.5	(2,1,2)
66.17	1.4122	11.0	(1,-1,1)
74.56	1.2727	5.0	(2,2,1)
74.67	1.2712	1.2	(1,1,4)
74.67	1.2712	2.4	(1,0,-3)
75.25	1.2627	2.2	(2,1,3)
75.25	1.2627	4.4	(2,1,-1)
75.55	1.2586	1.1	(2,2,2)
75.55	1.2586	2.1	(2,0,0)
78.29	1.2212	3.0	(0,0,4)
79.44	1.2063	6.3	(2,0,2)

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Energy Properties

Formation Energy/atom

-2.31270

eV/atom

Energy/atom

-6.02094

eV/atom

Energy above Hull

0.0662

eV/atom

Uncorrected Energy

-5.6774

eV/atom

Volume/atom

9.21

Å³

c/a Ratio

1.7534

Electronic Properties

Metallic

Non-metal

Band Gap

3.745

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

118.336

GPa

G_VRH

71.709

GPa

Young's Modulus E

178.975

GPa

Poisson Ratio ν

0.248

Pugh Ratio K/G

1.650

Vickers Hardness Est.

10.552

GPa

Ductility

Ductile

Anisotropy

1.302

Lame λ

70.530

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

1.3020

Homogeneous Poisson ν

0.2480

Debye Temperature

677.4

Sound Velocity

4,246.0

m/s

Homogeneity

0.2480

Related Tasks

Related computation task IDs (5)

aaadmmjt aaaenebq aaafajew aaafavtm aaafxhou

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8002

Reference Citation

The crystal structure and related material properties of LiGaO2 were obtained from the Materials Project database (MP-ID: mp-8002, 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_LiGaO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95041614
_cell_length_b   2.95041614
_cell_length_c   5.17319588
_cell_angle_alpha   73.43134931
_cell_angle_beta   73.43134931
_cell_angle_gamma   59.99999696
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGaO2
_chemical_formula_sum   'Li1 Ga1 O2'
_cell_volume   36.82435214
_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
  Ga  Ga1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.24147700  0.24147700  0.27556900  1.0
  O  O3  1  0.75852300  0.75852300  0.72443100  1.0

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