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-4.025 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density4.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrF4 |
Band Gap4.982 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 MauguinP42/m [84] |
Hall-P 4c |
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%)
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] |
---|---|---|---|
BN (mp-984) | <1 1 0> | <1 1 0> | 267.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 315.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 323.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 64.7 |
Al (mp-134) | <1 1 0> | <1 0 1> | 90.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 252.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 90.4 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 180.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 271.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 271.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 189.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 323.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 126.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 194.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 252.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 323.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 271.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 258.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 126.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 315.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 64.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 90.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 323.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 63.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 89.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 323.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 252.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 110.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 110.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 89.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 323.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 63.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 252.6 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 252.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 323.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 178.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 90.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 110.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 89.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 323.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 63.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 64.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 90.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 64.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 90.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 323.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 323.4 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 126.3 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 315.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 323.4 |
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 |
---|---|---|---|
BaY3F11 (mp-752674) | 0.6468 | 0.041 | 3 |
KTbF5 (mp-623088) | 0.4945 | 0.007 | 3 |
ZrTlF5 (mp-30997) | 0.6803 | 0.000 | 3 |
K2ZrF6 (mp-5450) | 0.6931 | 0.000 | 3 |
BaYF5 (mp-768355) | 0.5355 | 0.036 | 3 |
UF4 (mp-287) | 0.5844 | 0.000 | 2 |
HfF4 (mp-31033) | 0.5913 | 0.000 | 2 |
ThF4 (mp-31034) | 0.5990 | 0.000 | 2 |
CeF4 (mp-542001) | 0.5724 | 0.000 | 2 |
NpF4 (mp-864802) | 0.5600 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv F |
Final Energy/Atom-6.8707 eV |
Corrected Energy-274.8287 eV
-274.8287 eV = -274.8287 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)