LiO3

弹性数据 ELA

MP-ID: mp-1001790 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

LiO3

MP-ID

mp-1001790

Elements

Sites

Density

2.1301

g/cm³

Volume

42.83

Å³

Cell a

4.0113

Cell b

4.0113

Cell c

4.0113

α Angle

133.56

β Angle

103.16

γ Angle

94.77

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
24.23	3.6729	33.2	(1,0,0)
32.76	2.7334	100.0	(0,1,0)
32.98	2.7159	36.4	(1,1,-1)
33.55	2.6709	37.8	(0,0,1)
36.03	2.4927	2.1	(1,-1,1)
47.76	1.9043	14.7	(1,1,0)
49.49	1.8418	18.3	(1,0,1)
49.64	1.8364	23.6	(2,0,0)
58.34	1.5816	10.8	(1,-1,-1)
58.76	1.5714	4.1	(1,2,-1)
64.11	1.4526	1.7	(0,1,1)
68.68	1.3667	4.7	(0,2,0)
70.89	1.3293	10.1	(2,1,0)
73.16	1.2935	4.9	(2,0,1)
76.42	1.2463	3.0	(2,-2,2)
78.05	1.2243	1.2	(3,0,0)
79.12	1.2105	1.5	(2,2,-1)
80.08	1.1984	7.3	(1,1,1)
80.55	1.1925	5.7	(3,1,-1)
85.66	1.1340	3.7	(2,-1,2)
85.78	1.1328	1.7	(3,-1,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.62486

eV/atom

Energy/atom

-4.81306

eV/atom

Energy above Hull

0.2390

eV/atom

Uncorrected Energy

-4.8131

eV/atom

Volume/atom

10.71

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.178

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023360

μB/Å³

Elastic Properties

K_VRH

36.573

GPa

G_VRH

18.166

GPa

Young's Modulus E

46.757

GPa

Poisson Ratio ν

0.287

Pugh Ratio K/G

2.013

Vickers Hardness Est.

1.810

GPa

Ductility

Brittle

Anisotropy

2.282

Lame λ

24.462

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.2820

Homogeneous Poisson ν

0.2870

Debye Temperature

876.5

Sound Velocity

3,256.5

m/s

Homogeneity

0.2870

Related Tasks

Related computation task IDs (2)

aaaciqgs aaadyaos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1001790

Reference Citation

The crystal structure and related material properties of LiO3 were obtained from the Materials Project database (MP-ID: mp-1001790, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01133305
_cell_length_b   4.01133305
_cell_length_c   4.01133305
_cell_angle_alpha   133.55844871
_cell_angle_beta   103.16232656
_cell_angle_gamma   94.77224660
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiO3
_chemical_formula_sum   'Li1 O3'
_cell_volume   42.82763105
_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  0.48337000  0.48337000  0.00000000  1.0
  O  O1  1  0.98518100  0.98518100  0.00000000  1.0
  O  O2  1  0.35188000  0.12562400  0.22625600  1.0
  O  O3  1  0.89936800  0.12562400  0.77374400  1.0

Get direct link