material

Li2O

ID:

mp-1960

DOI:

10.17188/1194803


Tags: Lithia Dilithium oxide Lithium oxide (2/1) Lithium oxide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-2.071 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
1.96 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
4.899 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.001 112.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.001 92.1
Al (mp-134) <1 1 1> <1 1 1> 0.001 112.8
Al (mp-134) <1 1 0> <1 1 0> 0.001 92.1
Au (mp-81) <1 0 0> <1 0 0> 0.001 86.8
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.002 263.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.003 37.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.003 21.7
Ag (mp-124) <1 0 0> <1 0 0> 0.003 86.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.006 238.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.007 92.1
SiC (mp-7631) <1 1 1> <1 1 0> 0.007 245.6
SiC (mp-7631) <1 1 0> <1 1 0> 0.008 245.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.009 245.6
InAs (mp-20305) <1 1 1> <1 1 1> 0.009 263.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.010 173.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.012 61.4
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.013 263.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.013 43.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.013 37.6
Ni (mp-23) <1 1 1> <1 1 1> 0.016 150.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.016 195.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.017 337.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.019 122.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.019 108.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.023 184.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.029 195.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.029 61.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.031 195.3
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.032 263.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.034 43.4
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.036 188.0
Mg (mp-153) <0 0 1> <1 1 1> 0.036 112.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.039 263.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.040 61.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.041 195.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.043 43.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.043 92.1
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.044 188.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.049 61.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.050 92.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.051 130.2
Cu (mp-30) <1 1 0> <1 1 0> 0.052 337.6
AlN (mp-661) <1 0 0> <1 0 0> 0.052 282.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.052 43.4
AlN (mp-661) <1 1 0> <1 1 0> 0.057 245.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.058 92.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.064 92.1
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.065 150.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.065 21.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
197 19 19 0 0 0
19 197 19 0 0 0
19 19 197 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
5.2 -0.5 -0.5 0 0 0
-0.5 5.2 -0.5 0 0 0
-0.5 -0.5 5.2 0 0 0
0 0 0 16.9 0 0
0 0 0 0 16.9 0
0 0 0 0 0 16.9
Shear Modulus GV
71 GPa
Bulk Modulus KV
78 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
78 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
78 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.16

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O Li_sv
Final Energy/Atom
-4.7546 eV
Corrected Energy
-14.9660 eV
-14.9660 eV = -14.2637 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 54368
  • 22402
  • 57411
  • 108886
  • 642216
  • 173193
  • 642219
  • 60431
  • 173206
  • 180569
  • 173180

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)