Final Magnetic Moment0.001 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-1.629 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density2.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Sn(H5O4)2 |
Band Gap3.997 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 143.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 305.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 107.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 225.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 143.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 280.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 214.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 186.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 179.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 143.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 322.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 286.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 107.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 286.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 107.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 254.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 107.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 71.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 143.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 322.2 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 249.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 71.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 143.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 286.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 143.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 272.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 152.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 107.4 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 107.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 249.0 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 249.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 150.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 179.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 203.7 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 272.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 179.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 107.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 215.9 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 186.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 71.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 214.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 152.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 250.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 322.2 |
BN (mp-984) | <1 1 1> | <0 1 1> | 311.3 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 272.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 152.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 71.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 179.0 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 272.7 |
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 |
---|---|---|---|
Mn3AlF15 (mvc-13155) | 0.7137 | 0.212 | 3 |
H8PtO6 (mp-625113) | 0.7093 | 0.084 | 3 |
AlCo3F15 (mvc-6768) | 0.7064 | 0.220 | 3 |
Al(HO)3 (mp-626094) | 0.6839 | 0.043 | 3 |
H8PtO6 (mp-625208) | 0.7195 | 0.048 | 3 |
CoH12(ClO3)2 (mp-743756) | 0.4999 | 0.007 | 4 |
SnH4(NF)2 (mp-643902) | 0.5741 | 0.000 | 4 |
TiPCl7O (mp-559493) | 0.5938 | 0.000 | 4 |
As2Cl3OF5 (mp-557417) | 0.5861 | 0.000 | 4 |
NiH12(ClO3)2 (mp-25107) | 0.5030 | 0.014 | 4 |
CoPH6O6F (mp-743618) | 0.6442 | 0.011 | 5 |
CdCuH8(ClO)4 (mp-753954) | 0.6118 | 0.028 | 5 |
SiH12C2(NF3)2 (mp-556298) | 0.5966 | 0.031 | 5 |
MnH12S2(NO5)2 (mp-849529) | 0.5134 | 0.063 | 5 |
CrH12N3(OF2)3 (mp-745188) | 0.6329 | 0.201 | 5 |
SiH21C6N2OF5 (mp-849790) | 0.6701 | 0.118 | 6 |
NiH14C3NCl3O2 (mp-600519) | 0.6724 | 0.064 | 6 |
NaH3C4S4(OF)12 (mp-709432) | 0.6881 | 0.169 | 6 |
MnH10CNCl3O2 (mp-600507) | 0.5925 | 0.031 | 6 |
MnH12C2NCl3O2 (mp-743974) | 0.6287 | 0.045 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d H O |
Final Energy/Atom-5.1623 eV |
Corrected Energy-228.0521 eV
-228.0521 eV = -216.8155 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)