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-1.897 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr(HO)2 + H2O + SrSnO3 |
Band Gap3.715 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 117.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 274.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 274.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 324.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 352.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 196.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 113.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 274.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 75.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 196.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 274.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 172.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 153.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 313.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 313.6 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 229.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 246.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 352.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 303.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 352.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 274.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 274.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 274.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 196.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 274.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 303.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 196.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 156.8 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 227.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 117.6 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 153.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 64.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 216.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 117.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 194.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 64.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 117.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 196.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 274.4 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 194.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 229.8 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 117.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 246.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 156.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 216.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 229.8 |
BN (mp-984) | <1 1 1> | <0 1 0> | 313.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 229.8 |
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 |
---|---|---|---|
Te2WCl6 (mp-569824) | 0.5607 | 0.028 | 3 |
Al(HO)3 (mp-554883) | 0.5840 | 0.030 | 3 |
SbTe2F6 (mp-754462) | 0.5047 | 0.087 | 3 |
Fe4H14O13 (mp-626851) | 0.5803 | 0.087 | 3 |
Ta(TeCl3)2 (mp-29428) | 0.5346 | 0.005 | 3 |
TeAs(BrF2)3 (mp-557570) | 0.5626 | 0.026 | 4 |
AsS(IF3)2 (mp-557628) | 0.5162 | 0.000 | 4 |
AsXe2O4F9 (mp-672342) | 0.5851 | 0.319 | 4 |
Ba2Tl(HO)7 (mp-757586) | 0.5010 | 0.000 | 4 |
AsS3(ClF2)3 (mp-23112) | 0.5851 | 0.044 | 4 |
UF6 (mp-672341) | 0.5857 | 0.004 | 2 |
SbF4 (mp-556425) | 0.6739 | 0.000 | 2 |
VF5 (mp-765273) | 0.6981 | 0.007 | 2 |
NbF5 (mp-18687) | 0.7009 | 0.000 | 2 |
VF5 (mp-765783) | 0.6971 | 0.009 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.6894 | 0.080 | 5 |
HfMo2Se8(Cl7O)2 (mp-629742) | 0.6054 | 0.026 | 5 |
ZrMo2Se8(Cl7O)2 (mp-565934) | 0.6074 | 0.015 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Sn_d H O |
Final Energy/Atom-5.4372 eV |
Corrected Energy-217.8509 eV
-217.8509 eV = -206.6143 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)