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Li2O2

Elasticity Data ELA

MP-ID: mp-841 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Li2O2
MP-ID
mp-841
Elements
2
Sites
8
Density
2.4145
g/cm³
Volume
63.11
ų
Cell a
3.1026
Å
Cell b
3.1026
Å
Cell c
7.5699
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
23.50 3.7850 23.0 (0,0,0,2)
33.35 2.6870 17.3 (1,0,-1,0)
33.35 2.6870 34.7 (1,-1,0,0)
35.45 2.5322 50.0 (1,0,-1,1)
35.45 2.5322 100.0 (1,-1,0,1)
41.20 2.1910 14.1 (1,0,-1,2)
41.20 2.1910 28.1 (1,-1,0,2)
48.08 1.8925 6.1 (0,0,0,4)
49.56 1.8394 9.1 (1,0,-1,3)
49.56 1.8394 18.3 (1,-1,0,3)
59.60 1.5513 42.7 (2,-1,-1,0)
59.60 1.5513 21.4 (1,-2,1,0)
59.77 1.5472 17.2 (1,0,-1,4)
64.97 1.4354 2.6 (2,-1,-1,2)
64.97 1.4354 1.3 (1,-2,1,2)
70.03 1.3435 1.8 (2,-2,0,0)
71.29 1.3228 2.8 (2,0,-2,1)
71.29 1.3228 5.7 (2,-2,0,1)
71.53 1.3190 11.5 (1,0,-1,5)
71.53 1.3190 23.1 (1,-1,0,5)
75.02 1.2661 1.9 (2,0,-2,2)
75.02 1.2661 1.9 (2,-2,0,2)
75.02 1.2661 1.9 (0,2,-2,2)
75.33 1.2617 2.6 (0,0,0,6)
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Energy Properties

Formation Energy/atom
-1.65017
eV/atom
Energy/atom
-5.07861
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.7612
eV/atom
Volume/atom
7.89
ų
c/a Ratio
2.4398

Electronic Properties

Metallic
Non-metal
Band Gap
1.974
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
72.650
GPa
GVRH
50.633
GPa
Young's Modulus E
123.263
GPa
Poisson Ratio ν
0.217
Pugh Ratio K/G
1.435
Vickers Hardness Est.
10.022
GPa
Ductility
Ductile
Anisotropy
0.552
Lame λ
38.895
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5520
Homogeneous Poisson ν
0.2170
Debye Temperature
1,128.1
K
Sound Velocity
5,065.0
m/s
Homogeneity
0.2170

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-841
Reference Citation

The crystal structure and related material properties of Li2O2 were obtained from the Materials Project database (MP-ID: mp-841, 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_Li2O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.10263483
_cell_length_b   3.10263383
_cell_length_c   7.56992946
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998946
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2O2
_chemical_formula_sum   'Li4 O4'
_cell_volume   63.10789545
_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  0.00000000  -0.00000000  -0.00000000  1.0
  Li  Li1  1  0.00000000  -0.00000000  0.50000000  1.0
  Li  Li2  1  0.33333300  0.66666700  0.25000000  1.0
  Li  Li3  1  0.66666700  0.33333300  0.75000000  1.0
  O  O4  1  0.33333300  0.66666700  0.64856887  1.0
  O  O5  1  0.66666700  0.33333300  0.14856887  1.0
  O  O6  1  0.66666700  0.33333300  0.35143113  1.0
  O  O7  1  0.33333300  0.66666700  0.85143113  1.0
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