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-3.489 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density3.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaMgF3 |
Band Gap6.843 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 MauguinCmcm [63] |
Hall-C 2c 2 |
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) | <1 1 0> | <1 1 0> | 236.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 215.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 68.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 153.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 338.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 114.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 277.1 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 153.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 153.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 254.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 30.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 215.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 246.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 338.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 340.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 163.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 113.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 184.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 157.7 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 317.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 338.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 204.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 113.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 236.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 215.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 317.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 226.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 277.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 157.7 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 114.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 317.7 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 191.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 153.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 215.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 344.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 340.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 317.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 215.5 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 191.2 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 113.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 158.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 226.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 158.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 151.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 267.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 267.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 340.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 236.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 76.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 157.7 |
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 |
---|---|---|---|
CaTlCl3 (mp-998787) | 0.1546 | 0.000 | 3 |
RbPbCl3 (mp-998604) | 0.1670 | 0.000 | 3 |
KCaBr3 (mp-998599) | 0.1688 | 0.000 | 3 |
NaNiF3 (mp-1078237) | 0.1327 | 0.000 | 3 |
MgSiO3 (mp-4391) | 0.1573 | 0.259 | 3 |
Ca2TaCoO6 (mvc-4372) | 0.6708 | 0.080 | 4 |
CaPr(AgO3)2 (mvc-9268) | 0.6648 | 0.088 | 4 |
CaHo(NiO3)2 (mvc-10338) | 0.6568 | 0.096 | 4 |
LiNd2IrO6 (mp-11905) | 0.6690 | 0.000 | 4 |
FeBiS2Br (mp-1078379) | 0.6311 | 0.275 | 4 |
Mn3O4 (mp-25696) | 0.6179 | 0.053 | 2 |
Cr3C2 (mp-570112) | 0.6428 | 0.030 | 2 |
Mn3O4 (mp-715570) | 0.5672 | 0.053 | 2 |
CaLaMnSnO6 (mp-694915) | 0.6909 | 0.117 | 5 |
CaNdTiMnO6 (mp-41742) | 0.6922 | 0.174 | 5 |
Ca5Yb3Ti5Mn3O24 (mp-698722) | 0.7005 | 0.008 | 5 |
CaLaFeAgO6 (mvc-8977) | 0.6817 | 0.054 | 5 |
CaNdTiMnO6 (mp-705449) | 0.6832 | 0.174 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Mg_pv F |
Final Energy/Atom-4.9228 eV |
Corrected Energy-49.2277 eV
-49.2277 eV = -49.2277 eV (uncorrected energy)
|
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)