Final Magnetic Moment0.001 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-2.389 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density2.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrZnF6 + Cs2ZrF6 + H2O |
Band Gap4.281 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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 0 -1> | 145.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 296.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 296.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 222.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 222.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 273.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 222.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 222.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 273.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 273.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 222.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 148.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 222.5 |
BN (mp-984) | <1 1 1> | <0 1 0> | 273.1 |
BN (mp-984) | <0 0 1> | <0 1 1> | 234.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 273.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 222.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 296.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 222.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 222.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 145.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 222.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 158.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 222.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 222.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 273.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 222.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 273.1 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 222.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 222.5 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 222.5 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 273.1 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 183.0 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 158.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 0> | 183.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 234.8 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 158.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 222.5 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 273.1 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 148.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 222.5 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 222.5 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 273.1 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 273.1 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 273.1 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 222.5 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 273.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CdH4(BrO4)2 (mp-24509) | 0.7259 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Zr_sv Zn H O F |
Final Energy/Atom-5.2900 eV |
Corrected Energy-378.7254 eV
-378.7254 eV = -370.2979 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
|
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)