Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.982 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 eVThe 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. |
Density2.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2O |
Band Gap5.242 eVIn 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. |
Hermann MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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 |
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 GV42 GPa |
Bulk Modulus KV63 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR61 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH62 GPa |
Elastic Anisotropy6.06 |
Poisson's Ratio0.29 |
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 |
Explore more synthesis descriptions for materials of composition Li2O.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv O |
Final Energy/Atom-4.6697 eV |
Corrected Energy-58.8460 eV
-58.8460 eV = -56.0368 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
|
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)