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 OrderingAFM |
Formation Energy / Atom-2.520 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density4.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi(NiO2)2 + Zn2SiO4 + SiO2 |
Band Gap3.805 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 |
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) | <0 0 1> | <1 0 -1> | 256.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 144.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 241.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 195.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 244.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 241.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 241.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 342.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 195.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 241.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 195.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 206.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 115.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 241.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 337.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 144.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 289.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 293.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 342.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 241.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 206.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 275.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 115.2 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 144.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 206.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 342.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 337.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 289.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 195.9 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 144.7 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 206.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 337.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 275.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 289.4 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 275.0 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 85.6 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 85.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 178.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 275.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 337.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 147.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 293.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 289.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 342.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 293.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 241.2 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 289.4 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 256.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 48.2 |
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 |
---|---|---|---|
ZnSiO3 (mp-619034) | 0.4307 | 0.054 | 3 |
ZnSiO3 (mp-562182) | 0.4453 | 0.049 | 3 |
FeSiO3 (mp-510602) | 0.2119 | 0.017 | 3 |
MgSiO3 (mp-1020115) | 0.3983 | 0.031 | 3 |
FeSiO3 (mp-562679) | 0.2777 | 0.017 | 3 |
ZnCo(SiO3)2 (mvc-5137) | 0.0866 | 0.028 | 4 |
ZnFe(SiO3)2 (mvc-5135) | 0.1231 | 0.027 | 4 |
MgFe(SiO3)2 (mvc-5134) | 0.1207 | 0.029 | 4 |
MgV(SiO3)2 (mvc-5115) | 0.1395 | 0.023 | 4 |
MgSi2NiO6 (mvc-5111) | 0.1218 | 0.025 | 4 |
Li7Sc9Fe(SiO3)20 (mp-764979) | 0.4522 | 0.040 | 5 |
Li8Sc5Fe3(SiO3)16 (mp-775186) | 0.5189 | 0.004 | 5 |
Li5Sc2Fe3(SiO3)10 (mp-775172) | 0.5744 | 0.005 | 5 |
Li7Sc9Fe(SiO3)20 (mp-851054) | 0.4983 | 0.060 | 5 |
Li2MnV4FeO12 (mp-776234) | 0.5713 | 0.064 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Zn Si Ni_pv O |
Final Energy/Atom-6.6399 eV |
Corrected Energy-146.1240 eV
Uncorrected energy = -132.7980 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -146.1240 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)