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-2.925 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density3.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + V2O3 + SiO2 |
Band Gap2.057 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 297.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 189.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 198.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 283.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 247.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 141.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 247.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 -1> | 247.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 236.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 248.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 236.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 347.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 236.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 111.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 347.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 347.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 189.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 236.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 347.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 189.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 47.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 274.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 165.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 236.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 283.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 297.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 297.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 198.4 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 247.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 111.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 347.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 274.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 248.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 222.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 198.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 257.6 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 347.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 331.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 99.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 331.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 347.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 222.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 297.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 198.5 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 274.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 297.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 141.9 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 198.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaReN3 (mp-989606) | 0.3876 | 0.000 | 3 |
Li3V5O12 (mp-777675) | 0.4043 | 0.101 | 3 |
MgSiO3 (mp-5026) | 0.3262 | 0.007 | 3 |
CdSiO3 (mp-776023) | 0.2037 | 0.027 | 3 |
NaVO3 (mp-19083) | 0.3680 | 0.000 | 3 |
LiGa(SiO3)2 (mp-6745) | 0.1943 | 0.041 | 4 |
LiCo(SiO3)2 (mp-767356) | 0.1377 | 0.099 | 4 |
LiFe(SiO3)2 (mp-510708) | 0.1412 | 0.194 | 4 |
LiCr(SiO3)2 (mp-18727) | 0.1026 | 0.004 | 4 |
LiFe(SiO3)2 (mp-559892) | 0.1630 | 0.194 | 4 |
VO2 (mvc-6918) | 0.7427 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6405 | 0.387 | 2 |
Li5Sc2Fe3(SiO3)10 (mp-775172) | 0.2113 | 0.005 | 5 |
Li2ScFe(SiO3)4 (mp-772338) | 0.1824 | 0.007 | 5 |
Li6ScFe5(SiO3)12 (mp-767482) | 0.1585 | 0.005 | 5 |
Li4ScFe3(SiO3)8 (mp-767448) | 0.1761 | 0.009 | 5 |
Li8ScFe7(SiO3)16 (mp-775203) | 0.1460 | 0.005 | 5 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.6039 | 0.029 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5778 | 0.080 | 6 |
NaCaScZn(SiO3)4 (mp-684991) | 0.5956 | 0.019 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.5974 | 0.025 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5432 | 0.028 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Si O |
Final Energy/Atom-7.4876 eV |
Corrected Energy-161.3951 eV
Uncorrected energy = -149.7511 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -161.3951 eV
|
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)