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-2.759 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.125 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. |
Density2.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Si(NiO2)2 + SiO2 |
Band Gap3.937 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 332.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 332.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 332.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 332.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 332.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 133.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 266.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 140.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 282.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 332.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 140.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 266.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 266.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 266.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 332.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 199.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 266.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 140.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 332.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 153.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 199.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 199.5 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 140.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 332.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 332.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 199.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 190.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 133.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 332.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 332.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 266.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 199.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 266.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 153.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 199.5 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 140.8 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 133.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 332.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 332.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 332.5 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 190.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 153.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 332.5 |
Si (mp-149) | <1 1 1> | <0 0 1> | 266.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 266.0 |
C (mp-48) | <1 0 0> | <1 0 0> | 153.8 |
C (mp-48) | <1 0 1> | <0 1 0> | 282.7 |
NaCl (mp-22862) | <1 1 0> | <1 0 -1> | 140.8 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 332.5 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 332.5 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2Ti2O5 (mp-781948) | 0.6540 | 0.013 | 3 |
Be2P2O7 (mp-779108) | 0.6439 | 0.019 | 3 |
LiPO3 (mp-557189) | 0.4439 | 0.001 | 3 |
Fe3(SiO4)2 (mp-850744) | 0.5258 | 0.104 | 3 |
Li2Si3O7 (mp-555899) | 0.6041 | 0.002 | 3 |
Li2VSi7O16 (mp-761733) | 0.4367 | 0.113 | 4 |
Li2Mn(Si2O5)2 (mp-850142) | 0.3386 | 0.064 | 4 |
Li2Fe(Si2O5)2 (mp-762571) | 0.3897 | 0.164 | 4 |
Li2Co(Si2O5)2 (mp-763385) | 0.2392 | 0.129 | 4 |
LiFe(SiO3)2 (mp-761594) | 0.4056 | 0.087 | 4 |
NaLi2Al3(SiO4)3 (mp-693857) | 0.7088 | 0.109 | 5 |
SrAl7Tl5Si5O24 (mp-677001) | 0.7476 | 0.201 | 5 |
K2Be2Zn2Si3O11 (mp-557516) | 0.7395 | 0.003 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Si Ni_pv O |
Final Energy/Atom-6.9702 eV |
Corrected Energy-511.6201 eV
Uncorrected energy = -473.9761 eV
Composition-based energy adjustment (-0.687 eV/atom x 40.0 atoms) = -27.4800 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -511.6201 eV
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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)