Final Magnetic Moment0.004 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-0.389 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKrF2 |
Band Gap2.932 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 204.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 288.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 134.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 174.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 209.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 172.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 139.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 165.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 192.1 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 182.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 326.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 345.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 279.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 263.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 249.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 319.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 172.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 139.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 244.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 153.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 153.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 249.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 288.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 96.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 206.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 288.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 165.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 330.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 153.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 153.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 165.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 172.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 174.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 139.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 165.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 76.9 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 244.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 82.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 321.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 146.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 263.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 248.0 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 289.3 |
Te2W (mp-22693) | <1 1 0> | <1 1 1> | 227.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 230.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 124.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 87.7 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CNCl (mp-27502) | 0.6336 | 0.326 | 3 |
HCN (mp-644272) | 0.5807 | 0.463 | 3 |
HCN (mp-644385) | 0.5773 | 0.460 | 3 |
CSO (mp-28240) | 0.7313 | 0.105 | 3 |
CBrN (mp-27989) | 0.7003 | 0.361 | 3 |
XeF2 (mp-22885) | 0.2381 | 0.000 | 2 |
KrF2 (mp-558928) | 0.4257 | 0.000 | 2 |
CaC2 (mp-1061823) | 0.6564 | 3.950 | 2 |
IrC2 (mp-1009071) | 0.6718 | 1.454 | 2 |
BeC2 (mp-1001023) | 0.7183 | 0.962 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Kr F |
Final Energy/Atom-1.3551 eV |
Corrected Energy-4.0652 eV
-4.0652 eV = -4.0652 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)