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-1.144 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa5(SiN3)2 + MgSiN2 + Mg3N2 |
Band Gap2.406 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 264.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 132.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 132.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 132.1 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 132.1 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 155.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 155.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 132.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 264.1 |
Si (mp-149) | <1 0 0> | <0 0 1> | 264.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 132.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 132.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 132.1 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 264.1 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 132.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 132.1 |
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 |
---|---|---|---|
Li3VS4 (mp-768423) | 0.6116 | 0.083 | 3 |
Rb4PbO4 (mp-771328) | 0.5547 | 0.011 | 3 |
Rb4PbO4 (mp-779104) | 0.6032 | 0.001 | 3 |
Na3NiO3 (mp-781774) | 0.6111 | 0.141 | 3 |
Na3VO3 (mp-778022) | 0.5377 | 0.064 | 3 |
NaLi3GeO4 (mp-561254) | 0.2588 | 0.000 | 4 |
NaLi3SiO4 (mp-559904) | 0.3405 | 0.000 | 4 |
SrMg3SiN4 (mp-1020587) | 0.3762 | 0.000 | 4 |
EuMg3SiN4 (mp-1019726) | 0.1727 | 0.530 | 4 |
RbNa3SnO4 (mp-556968) | 0.2252 | 0.000 | 4 |
Sr2AlGaCo2O7 (mvc-3397) | 0.7215 | 0.319 | 5 |
Sr2YGaW2O7 (mvc-359) | 0.6551 | 0.588 | 5 |
Sr2AlV2GaO7 (mvc-350) | 0.6186 | 0.325 | 5 |
Sr2AlGaFe2O7 (mvc-13325) | 0.6449 | 0.448 | 5 |
LiCaMgSiN3 (mp-1020108) | 0.5879 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Mg_pv Si N |
Final Energy/Atom-6.0374 eV |
Corrected Energy-434.6903 eV
-434.6903 eV = -434.6903 eV (uncorrected energy)
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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)