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-1.831 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density7.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCdSnO3 |
Band Gap0.694 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 157.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 218.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 142.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 89.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 63.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 45.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 157.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 255.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 228.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 89.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 218.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 346.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 54.6 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 319.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 44.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 45.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 55.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 63.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 319.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 45.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 31.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 44.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 54.6 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 109.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 312.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 223.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 252.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 45.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 284.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 157.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 109.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 277.3 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 54.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 319.1 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 223.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 319.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 136.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 94.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 178.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 54.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 71.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 63.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 223.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 133.9 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 55.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 284.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 283.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PrLuO3 (mp-21872) | 0.1374 | 0.013 | 3 |
LaLuO3 (mp-22220) | 0.0899 | 0.011 | 3 |
TiMnO3 (mp-565904) | 0.1095 | 0.060 | 3 |
TlFeO3 (mp-542167) | 0.1241 | 0.047 | 3 |
LaTmO3 (mp-13374) | 0.1240 | 0.020 | 3 |
Ca2SnSbO6 (mvc-3972) | 0.1739 | 0.076 | 4 |
HoMn2ZnO6 (mvc-10215) | 0.2302 | 0.116 | 4 |
CaHo(WO3)2 (mvc-10339) | 0.2317 | 0.140 | 4 |
CaHo(MoO3)2 (mvc-10340) | 0.2341 | 0.000 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.1976 | 0.132 | 4 |
U2S3 (mp-672690) | 0.6401 | 0.194 | 2 |
Al2O3 (mp-642363) | 0.5866 | 0.280 | 2 |
Mn5O8 (mp-18922) | 0.6315 | 0.009 | 2 |
Te2Ir (mp-1551) | 0.6526 | 0.006 | 2 |
Mn5O8 (mp-715008) | 0.6338 | 0.009 | 2 |
Mg3AlFe(SiO4)3 (mp-699146) | 0.3268 | 0.311 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.2746 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.2833 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2837 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2563 | 0.148 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Sn_d O |
Final Energy/Atom-5.3579 eV |
Corrected Energy-115.4011 eV
Uncorrected energy = -107.1571 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -115.4011 eV
|
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)