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-0.116 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density1.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlH3 + BeH2 |
Band Gap3.796 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 MauguinC2/c [15] |
Hall-C 2yc |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 179.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 134.7 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 109.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 128.7 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 138.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 204.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 164.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 179.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 238.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 224.5 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 185.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 34.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 128.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 204.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 204.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 273.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 169.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 314.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 273.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 138.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 171.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 238.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 257.3 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 164.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 224.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 164.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 179.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 164.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 238.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 214.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 214.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 214.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 340.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 149.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 257.3 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 164.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 214.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 314.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 214.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 231.4 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 214.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 44.9 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 224.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 44.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 134.7 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 185.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 314.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 42.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 214.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SbPO5 (mp-9750) | 0.2501 | 0.000 | 3 |
MnP2O7 (mp-770531) | 0.3264 | 0.001 | 3 |
MnP2O7 (mp-540152) | 0.3272 | 0.031 | 3 |
AsPO5 (mp-14367) | 0.2908 | 0.000 | 3 |
CoP2O7 (mp-585220) | 0.3282 | 0.075 | 3 |
CrPO4F (mp-770697) | 0.3214 | 0.038 | 4 |
FePO4F (mp-772533) | 0.3340 | 0.378 | 4 |
MnPO4F (mp-25550) | 0.3619 | 0.032 | 4 |
NiPO4F (mp-25589) | 0.3449 | 0.240 | 4 |
CuPO4F (mp-25380) | 0.3779 | 0.121 | 4 |
Cr5O12 (mp-773920) | 0.7303 | 0.000 | 2 |
Nb2O5 (mp-776896) | 0.5067 | 0.059 | 2 |
As2O5 (mp-555434) | 0.5212 | 0.000 | 2 |
As2O5 (mp-1788) | 0.4927 | 0.000 | 2 |
VCrP2(O4F)2 (mp-765139) | 0.4891 | 0.041 | 5 |
MgCr3Se2(SO6)4 (mp-769544) | 0.4688 | 0.249 | 5 |
MnVP2(O4F)2 (mp-777435) | 0.4924 | 0.003 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.4555 | 0.263 | 5 |
VFeP2(O4F)2 (mp-778349) | 0.4750 | 0.038 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Al H |
Final Energy/Atom-3.4997 eV |
Corrected Energy-48.9957 eV
-48.9957 eV = -48.9957 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)