Final Magnetic Moment0.996 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.921 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.119 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2SiO4 + Mg2SiO4 + SiO2 |
Band Gap2.332 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 189.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 197.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 167.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 236.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 173.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 330.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 283.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 194.3 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 296.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 141.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 141.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 283.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 141.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 296.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 236.2 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 296.2 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 296.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 236.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 141.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 189.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 330.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 236.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 330.7 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 236.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 218.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 283.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 330.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 141.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 236.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 283.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 173.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 330.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 283.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 283.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 167.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 197.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 330.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 1> | 218.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 1> | 218.9 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 296.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 283.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 141.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 141.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 218.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 330.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 47.2 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 218.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 330.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 236.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnGeO3 (mp-643577) | 0.3641 | 0.028 | 3 |
MgSiO3 (mp-3470) | 0.2136 | 0.006 | 3 |
CoSiO3 (mp-699575) | 0.3044 | 0.020 | 3 |
MgSiO3 (mp-5834) | 0.2302 | 0.026 | 3 |
MgSiO3 (mp-1020118) | 0.3048 | 0.036 | 3 |
LiTi(SiO3)2 (mp-757419) | 0.2755 | 0.034 | 4 |
LiCr(SiO3)2 (mp-761561) | 0.2164 | 0.107 | 4 |
VZn(SiO3)2 (mvc-6893) | 0.1389 | 0.166 | 4 |
TiZn(SiO3)2 (mvc-6434) | 0.1992 | 0.342 | 4 |
MgTi(SiO3)2 (mvc-6430) | 0.1261 | 0.182 | 4 |
CrO2 (mvc-11581) | 0.6925 | 0.351 | 2 |
VO2 (mp-777469) | 0.6771 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6664 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6344 | 0.387 | 2 |
Li2V4CrCuO12 (mp-779968) | 0.5058 | 0.099 | 5 |
Li2MnV4NiO12 (mp-862462) | 0.5048 | 0.064 | 5 |
LiMnPO4F (mp-762774) | 0.5320 | 0.324 | 5 |
Li2MnV4FeO12 (mp-776234) | 0.5148 | 0.064 | 5 |
Li2MnV4NiO12 (mp-868654) | 0.5048 | 0.064 | 5 |
NaCa4TaTi4(SiO5)5 (mp-694049) | 0.6508 | 0.002 | 6 |
Ca10Ta3Ti4Al3(SiO5)10 (mp-534838) | 0.6446 | 0.006 | 6 |
CaMg2TiAl2SiO10 (mp-534863) | 0.6094 | 0.026 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5411 | 0.008 | 6 |
Ca5Ti3NbAl(SiO5)5 (mp-720340) | 0.6606 | 0.007 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7337 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Mg_pv V_pv Si O |
Final Energy/Atom-7.4525 eV |
Corrected Energy-643.3656 eV
-643.3656 eV = -596.1997 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 13.4560 eV (MP Advanced 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)