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-0.827 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density3.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa4Zn3Se5 + ZnSe |
Band Gap1.410 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 MauguinP43212 [96] |
HallP 4nw 2abw |
Point Group422 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 143.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 302.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 302.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 302.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 302.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 302.5 |
C (mp-48) | <1 0 1> | <1 0 1> | 220.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 302.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 302.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 302.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 60.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 302.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 181.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 181.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 302.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 302.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 277.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 130.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 60.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 302.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 277.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 242.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 242.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 277.1 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 277.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 143.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 181.5 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 302.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 242.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 220.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 302.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 302.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 277.1 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 261.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 302.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 302.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 181.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 242.0 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 302.5 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 220.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 60.5 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 277.1 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 242.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 242.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 277.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 143.9 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 181.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 92.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 60.5 |
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 |
---|---|---|---|
Ag3SnP7 (mp-29849) | 0.5189 | 0.000 | 3 |
Na2Zn2O3 (mp-554845) | 0.3205 | 0.000 | 3 |
Na3VO3 (mp-778222) | 0.5322 | 0.074 | 3 |
Sr3(GaN2)2 (mp-16945) | 0.5162 | 0.000 | 3 |
Na2Zn2S3 (mp-1094106) | 0.2223 | 0.041 | 3 |
Li4Mn(OF)2 (mp-767317) | 0.5424 | 0.092 | 4 |
Na2Li2CoO4 (mp-763254) | 0.4850 | 0.073 | 4 |
Sr2Li2NiO4 (mp-769674) | 0.5512 | 0.091 | 4 |
CsK4TlO4 (mp-562074) | 0.5532 | 0.000 | 4 |
Na2Li2FeO4 (mp-25538) | 0.4076 | 0.060 | 4 |
Re2P5 (mp-27736) | 0.6086 | 0.000 | 2 |
Cr3N2 (mp-1014444) | 0.6495 | 0.152 | 2 |
LiP5 (mp-32760) | 0.5497 | 0.099 | 2 |
FeS2 (mp-850035) | 0.5853 | 0.439 | 2 |
FeS2 (mp-850009) | 0.5208 | 0.438 | 2 |
Li4NbTe2WO12 (mp-763988) | 0.7399 | 0.075 | 5 |
Si (mp-676011) | 0.6590 | 0.447 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Zn Se |
Final Energy/Atom-3.0631 eV |
Corrected Energy-85.7666 eV
-85.7666 eV = -85.7666 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)