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-2.106 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.243 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. |
Density4.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnO + MgO |
Band Gap1.029 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <0 1 0> | 149.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 218.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 149.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 242.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 149.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 179.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 161.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 359.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 201.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 327.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 218.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 262.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 241.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 272.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 269.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 201.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 136.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 272.5 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 247.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 190.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 329.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 179.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 242.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 209.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 299.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 190.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 241.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 299.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 190.8 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 164.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 299.8 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 239.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 218.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 242.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 269.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 281.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 272.5 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 281.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 245.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 354.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 201.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 245.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 209.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 281.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 89.9 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 201.2 |
Al (mp-134) | <1 1 1> | <0 1 0> | 269.7 |
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 |
---|---|---|---|
B2(CN2)3 (mp-989466) | 0.5012 | 0.659 | 3 |
B2(CN2)3 (mp-989468) | 0.4963 | 0.437 | 3 |
Be(GaO2)2 (mp-676950) | 0.4474 | 0.116 | 3 |
Zn2SiO4 (mp-1020721) | 0.5199 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.4687 | 0.052 | 3 |
LiCoSiO4 (mp-850488) | 0.4424 | 0.235 | 4 |
Li3Co2(SiO4)2 (mp-779222) | 0.4509 | 0.267 | 4 |
LiCoSiO4 (mp-779192) | 0.4118 | 0.353 | 4 |
LiFeSiO4 (mp-762703) | 0.4221 | 0.376 | 4 |
LiFeSiO4 (mp-762656) | 0.4446 | 0.070 | 4 |
CuS2 (mp-684604) | 0.7175 | 0.100 | 2 |
CuP10 (mp-606644) | 0.7445 | 0.000 | 2 |
CN2 (mp-1077595) | 0.6510 | 0.691 | 2 |
Ti3N4 (mp-1080190) | 0.6705 | 0.119 | 2 |
YAl6Si18(N15O)2 (mp-677127) | 0.6719 | 0.092 | 5 |
YAl6Si30(N15O)3 (mp-677140) | 0.6869 | 0.084 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.7078 | 0.003 | 6 |
C (mp-680372) | 0.7239 | 0.407 | 1 |
C (mp-568028) | 0.7429 | 0.529 | 1 |
C (mp-568410) | 0.5700 | 0.507 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Sn_d O |
Final Energy/Atom-5.6310 eV |
Corrected Energy-95.7149 eV
-95.7149 eV = -90.0966 eV (uncorrected energy) - 5.6183 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)