Final Magnetic Moment0.005 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.428 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.769 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 MauguinI42m [121] |
HallI 4 2 |
Point Group42m |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 300.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 253.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 300.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 127.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 119.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 127.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 127.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 284.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 257.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 169.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 343.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 43.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 119.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 284.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 343.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 169.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 214.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 171.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 343.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 43.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 119.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 128.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 214.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 214.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 284.6 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 284.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 214.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 169.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 214.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 300.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 43.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 119.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 214.8 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 253.8 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 284.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 43.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 300.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 300.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 171.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 284.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 214.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 214.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 94.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 284.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 343.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 300.7 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 169.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 343.7 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 189.8 |
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 |
---|---|---|---|
ZnCu4(SnSe4)2 (mvc-14983) | 0.6388 | 0.021 | 4 |
ZnAgPS4 (mp-558807) | 0.5255 | 0.000 | 4 |
CaZnSO (mp-7204) | 0.3250 | 0.011 | 4 |
LiZnPS4 (mp-11175) | 0.5786 | 0.000 | 4 |
LiVBO4 (mp-770986) | 0.6196 | 0.088 | 4 |
Ge3As4 (mp-569600) | 0.6128 | 0.050 | 2 |
Si3As4 (mp-570744) | 0.5190 | 0.072 | 2 |
SiP2 (mp-9996) | 0.6317 | 0.000 | 2 |
As4C3 (mp-568505) | 0.3232 | 0.873 | 2 |
C3N4 (mp-571653) | 0.2107 | 0.489 | 2 |
Zn(GaSe2)2 (mp-15776) | 0.0696 | 0.000 | 3 |
Al2ZnTe4 (mp-7908) | 0.0678 | 0.000 | 3 |
Ag2HgI4 (mp-570256) | 0.0452 | 0.002 | 3 |
Ag2HgI4 (mp-23485) | 0.0443 | 0.000 | 3 |
Al2ZnSe4 (mp-7907) | 0.0767 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points30 |
U Values-- |
PseudopotentialsVASP PAW: Cd Ag I |
Final Energy/Atom-2.2358 eV |
Corrected Energy-15.6507 eV
-15.6507 eV = -15.6507 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)