material

Li2O
ID:

mp-755894
DOI:

10.17188/1290260

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
NM
Formation Energy / Atom
-1.982 eV

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

Energy Above Hull / Atom
0.085 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
2.07 g/cm3

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

Decomposes To
Li2O
Band Gap
5.242 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 226.5
LaAlO3 (mp-2920) <1 1 0> <0 0 1> 242.7
AlN (mp-661) <0 0 1> <0 1 0> 167.7
AlN (mp-661) <1 0 0> <0 0 1> 16.2
AlN (mp-661) <1 0 1> <1 0 0> 122.3
AlN (mp-661) <1 1 0> <0 0 1> 113.3
AlN (mp-661) <1 1 1> <1 0 1> 138.3
CeO2 (mp-20194) <1 0 0> <0 1 1> 123.4
CeO2 (mp-20194) <1 1 0> <0 1 0> 167.7
CeO2 (mp-20194) <1 1 1> <1 0 0> 214.0
GaAs (mp-2534) <1 0 0> <0 1 1> 320.8
GaAs (mp-2534) <1 1 0> <0 0 1> 323.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 194.1
BaF2 (mp-1029) <1 1 0> <0 0 1> 275.0
BaF2 (mp-1029) <1 1 1> <1 0 0> 275.1
GaN (mp-804) <0 0 1> <0 1 1> 123.4
GaN (mp-804) <1 0 0> <0 0 1> 16.2
GaN (mp-804) <1 0 1> <0 1 1> 74.0
GaN (mp-804) <1 1 0> <0 0 1> 113.3
GaN (mp-804) <1 1 1> <1 1 1> 275.0
SiO2 (mp-6930) <1 0 1> <0 0 1> 145.6
SiO2 (mp-6930) <1 1 0> <0 1 0> 335.4
KCl (mp-23193) <1 1 0> <0 0 1> 291.2
DyScO3 (mp-31120) <0 0 1> <0 1 0> 223.6
DyScO3 (mp-31120) <0 1 0> <0 1 1> 172.7
DyScO3 (mp-31120) <1 0 1> <0 1 1> 222.1
DyScO3 (mp-31120) <1 1 0> <0 1 1> 123.4
DyScO3 (mp-31120) <1 1 1> <1 0 0> 275.1
InAs (mp-20305) <1 1 0> <1 1 0> 107.4
ZnSe (mp-1190) <1 0 0> <0 1 1> 320.8
ZnSe (mp-1190) <1 1 0> <0 0 1> 323.6
KTaO3 (mp-3614) <1 0 0> <0 1 1> 123.4
KTaO3 (mp-3614) <1 1 0> <0 0 1> 178.0
KTaO3 (mp-3614) <1 1 1> <0 1 1> 246.8
CdS (mp-672) <1 0 0> <0 0 1> 113.3
CdS (mp-672) <1 1 0> <1 0 1> 242.1
CdS (mp-672) <1 1 1> <1 1 1> 157.1
LiF (mp-1138) <1 1 0> <1 1 0> 71.6
Te2W (mp-22693) <0 1 0> <0 0 1> 161.8
Te2W (mp-22693) <1 0 0> <0 0 1> 97.1
YVO4 (mp-19133) <0 0 1> <0 0 1> 161.8
YVO4 (mp-19133) <1 0 0> <0 1 0> 223.6
YVO4 (mp-19133) <1 1 0> <0 0 1> 64.7
YVO4 (mp-19133) <1 1 1> <0 0 1> 258.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 91.7
SiO2 (mp-6930) <1 0 0> <0 0 1> 113.3
SiO2 (mp-6930) <1 1 1> <0 1 0> 260.9
KCl (mp-23193) <1 0 0> <0 1 1> 197.4
KCl (mp-23193) <1 1 1> <1 0 0> 275.1
DyScO3 (mp-31120) <0 1 1> <0 1 1> 320.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
170 44 15 0 0 0
44 124 22 0 0 0
15 22 114 0 0 0
0 0 0 6 0 0
0 0 0 0 56 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
6.5 -2.2 -0.4 0 0 0
-2.2 9.1 -1.5 0 0 0
-0.4 -1.5 9.1 0 0 0
0 0 0 181.1 0 0
0 0 0 0 17.7 0
0 0 0 0 0 26.2
Shear Modulus GV
42 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
62 GPa
Elastic Anisotropy
6.06
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KRbS (mp-28760) 0.4136 0.008 3
PbBrCl (mp-22997) 0.3935 0.010 3
FeCoP (mp-1095664) 0.4247 0.056 3
VAsRh (mp-934092) 0.4103 0.002 3
VAsRh (mp-20395) 0.3820 0.002 3
Na2LiGaAs2 (mp-9722) 0.5961 0.000 4
Na2LiAlP2 (mp-9719) 0.6898 0.000 4
KNa4SnSb3 (mp-6758) 0.5979 0.005 4
K3Na2SnBi3 (mp-568329) 0.6332 0.000 4
K2NaInSb2 (mp-505767) 0.6698 0.000 4
Ba2Si (mp-9905) 0.2283 0.000 2
ZrO2 (mp-963) 0.2298 0.103 2
Ba2Ge (mp-13922) 0.2159 0.000 2
CaF2 (mp-10464) 0.1809 0.052 2
HfO2 (mp-741) 0.2262 0.139 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s10853-010-4915-4
The (10Li2O20GeO230ZnO(40-x)Bi2O3xFe2O3 where x=0.0, 3, 6, and 9mol%) glasses, were synthesized by following melt-quenching technique using analytical grade GeO2, Bi2O3, Fe2O3, ZnO, and lithium [...]
10.1007/s10854-010-0211-y
According to the desired compositions of CaO:SrO:Li2O:Sm2O3:Nd2O3:TiO2=15:1:9:6:6:x (x=61, 62, 63, denoted as T63, T62, T61, respectively), reagent powders of CaCO3, SrCO3, Li2CO3, Nd2O3, Sm2O3 an [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Li2O.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv O
Final Energy/Atom
-4.6697 eV
Corrected Energy
-58.7848 eV
Uncorrected energy = -56.0368 eV Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV Corrected energy = -58.7848 eV

Detailed input parameters and outputs for all calculations

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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)