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-0.449 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density1.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(BH4)2 |
Band Gap5.295 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 [77] |
HallP 4c |
Point Group4 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 187.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 207.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 324.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 231.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 356.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 118.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 165.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 237.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 275.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 330.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 267.1 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 335.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 356.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 275.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 207.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 231.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 356.2 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 209.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 165.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 275.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 207.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 187.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 267.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 209.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 296.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 207.8 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 118.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 207.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 267.1 |
BN (mp-984) | <1 1 0> | <1 1 0> | 167.9 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 209.9 |
Al (mp-134) | <1 0 0> | <1 0 1> | 165.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 207.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 139.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 326.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 267.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 220.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 293.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 267.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 46.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 125.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 231.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 326.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 237.5 |
TeO2 (mp-2125) | <1 1 1> | <1 0 0> | 207.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 148.4 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 330.1 |
SiC (mp-7631) | <1 1 1> | <1 0 1> | 165.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 92.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 207.8 |
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 |
---|---|---|---|
TlBrO4 (mp-23404) | 0.3566 | 0.049 | 3 |
KClO4 (mp-23526) | 0.4367 | 0.000 | 3 |
KBrO4 (mp-27428) | 0.4163 | 0.030 | 3 |
BaB2F8 (mp-558430) | 0.3595 | 0.000 | 3 |
Ca(BH4)2 (mp-570194) | 0.3255 | 0.012 | 3 |
NaNd(SO4)2 (mp-866078) | 0.4873 | 0.013 | 4 |
CsOsNO3 (mp-561383) | 0.4923 | 0.000 | 4 |
NaLa(SO4)2 (mp-557840) | 0.4987 | 0.000 | 4 |
KBCF6 (mp-559721) | 0.5165 | 0.200 | 4 |
CsB3PbF12 (mp-1004528) | 0.5153 | 0.000 | 4 |
SnI4 (mp-23182) | 0.6031 | 0.000 | 2 |
SnBr4 (mp-23216) | 0.5852 | 0.000 | 2 |
PbCl4 (mp-570355) | 0.5586 | 0.000 | 2 |
CuCl4 (mp-32829) | 0.5769 | 0.099 | 2 |
CuI4 (mp-33218) | 0.5118 | 0.195 | 2 |
CaGdTh(PO4)3 (mp-695308) | 0.7441 | 0.013 | 5 |
H12C4NClO4 (mp-24767) | 0.7203 | 0.554 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv B H |
Final Energy/Atom-4.2016 eV |
Corrected Energy-92.4359 eV
-92.4359 eV = -92.4359 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)