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-2.733 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.086 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. |
Density3.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi(NiO2)2 + Mg2SiO4 + SiO2 |
Band Gap3.743 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 141.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 290.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 236.0 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 107.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 330.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 236.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 164.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 141.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 188.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 330.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 236.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 283.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 171.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 141.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 236.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 164.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 330.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 283.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 290.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 330.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 283.2 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 290.3 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 290.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 283.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 283.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 141.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 141.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 141.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 141.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 290.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 283.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 330.3 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 290.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 330.3 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 236.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 47.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 215.3 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 215.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 164.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 236.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 236.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 188.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 330.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 283.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 188.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 330.3 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 141.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 188.8 |
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 |
---|---|---|---|
FeSiO3 (mp-630331) | 0.2650 | 0.038 | 3 |
CoSiO3 (mp-699575) | 0.2775 | 0.020 | 3 |
MgSiO3 (mp-5834) | 0.2917 | 0.026 | 3 |
MgSiO3 (mp-1020124) | 0.2723 | 0.028 | 3 |
MgSiO3 (mp-1020123) | 0.2891 | 0.039 | 3 |
MgCo(SiO3)2 (mvc-6878) | 0.0782 | 0.015 | 4 |
ZnCo(SiO3)2 (mvc-6879) | 0.0835 | 0.149 | 4 |
ZnSi2NiO6 (mvc-6882) | 0.1006 | 0.055 | 4 |
ZnFe(SiO3)2 (mvc-6883) | 0.0986 | 0.305 | 4 |
ZnCu(SiO3)2 (mvc-6443) | 0.1202 | 0.093 | 4 |
FeO2 (mvc-11999) | 0.7483 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.6877 | 0.166 | 2 |
VO2 (mp-777469) | 0.6654 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6603 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5918 | 0.281 | 2 |
NaLi7Fe8(SiO3)16 (mp-775490) | 0.4123 | 0.158 | 5 |
Li2MnV4NiO12 (mp-862462) | 0.4494 | 0.064 | 5 |
Li6ScFe5(SiO3)12 (mp-767482) | 0.4809 | 0.005 | 5 |
Li2MnV4FeO12 (mp-776234) | 0.4755 | 0.064 | 5 |
Li2MnV4NiO12 (mp-868654) | 0.4494 | 0.064 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6849 | 0.080 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6397 | 0.257 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.7000 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5947 | 0.331 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6936 | 0.008 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5996 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Si Ni_pv O |
Final Energy/Atom-6.8870 eV |
Corrected Energy-601.9825 eV
-601.9825 eV = -550.9606 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 17.3120 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)