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-2.633 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density2.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb2Li2SiO4 + NaLi3SiO4 + Li4SiO4 |
Band Gap4.597 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 MauguinI4/m [87] |
Hall-I 4 |
Point Group4/m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 121.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 198.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 281.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 121.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 298.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 281.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 210.9 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 198.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 121.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 140.6 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 99.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 198.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 210.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 298.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 198.9 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 99.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 140.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 140.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 210.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 70.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 140.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 210.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 70.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 99.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 243.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 210.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 70.3 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 298.3 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 99.4 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 121.7 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 1> | 140.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 121.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 121.7 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 281.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 210.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 210.9 |
Si (mp-149) | <1 0 0> | <0 0 1> | 121.7 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 140.6 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 281.3 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 198.9 |
C (mp-48) | <0 0 1> | <1 0 0> | 281.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 243.3 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 198.9 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 121.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 121.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 281.3 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 281.3 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 298.3 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 210.9 |
CsI (mp-614603) | <1 1 1> | <1 0 0> | 210.9 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Na_pv Li_sv Si O |
Final Energy/Atom-5.8956 eV |
Corrected Energy-223.4771 eV
-223.4771 eV = -212.2405 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
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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)