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-2.799 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.899 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <1 1 0> | <0 1 0> | 118.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 118.5 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 147.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 243.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 87.4 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 118.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.4 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 262.3 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 262.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 191.1 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 262.3 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 262.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 87.4 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 262.3 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 149.9 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 169.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 87.4 |
InSb (mp-20012) | <1 1 1> | <0 1 1> | 147.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 149.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 262.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 237.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 262.3 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 262.3 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 149.9 |
Au (mp-81) | <1 0 0> | <0 0 1> | 87.4 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 147.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 262.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 87.4 |
CdTe (mp-406) | <1 1 1> | <0 1 1> | 147.3 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 149.9 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 147.3 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 1> | 147.3 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 262.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 87.4 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 262.3 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 118.5 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 243.6 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 87.4 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 262.3 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 169.9 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 121.8 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 262.3 |
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 |
---|---|---|---|
Zr2Mo(PO6)2 (mp-19546) | 0.3303 | 0.000 | 4 |
Zr2P2WO12 (mp-19618) | 0.3289 | 0.008 | 4 |
Mn7Co(PO4)12 (mp-762148) | 0.3425 | 0.079 | 4 |
Mn7Fe(PO4)12 (mp-778021) | 0.3318 | 0.077 | 4 |
Mn7Sn(PO4)12 (mp-778765) | 0.3516 | 0.070 | 4 |
Cr5O12 (mp-773920) | 0.3797 | 0.000 | 2 |
Cr3O8 (mp-715561) | 0.6824 | 0.048 | 2 |
V5O12 (mp-778252) | 0.3595 | 0.024 | 2 |
V5O12 (mp-776915) | 0.6058 | 0.032 | 2 |
Nb2O5 (mp-776896) | 0.5386 | 0.059 | 2 |
Gd2(WO4)3 (mp-779225) | 0.3318 | 0.005 | 3 |
Tb2(WO4)3 (mp-770516) | 0.3297 | 0.016 | 3 |
Ho2(WO4)3 (mp-772566) | 0.3277 | 0.015 | 3 |
Er2(WO4)3 (mp-773715) | 0.3207 | 0.016 | 3 |
Cr3(CoO6)2 (mp-773919) | 0.2996 | 0.096 | 3 |
YbK2Sn(PO4)3 (mp-677714) | 0.5183 | 0.016 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.5785 | 0.180 | 5 |
MgCr3Se2(SO6)4 (mp-769544) | 0.5982 | 0.126 | 5 |
K2ErTi(PO4)3 (mp-677014) | 0.5593 | 0.009 | 5 |
VCrP2(O4F)2 (mp-765139) | 0.6058 | 0.041 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.7067 | 0.009 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 S O |
Final Energy/Atom-6.9457 eV |
Corrected Energy-511.3198 eV
Uncorrected energy = -472.3078 eV
Composition-based energy adjustment (-0.503 eV/atom x 12.0 atoms) = -6.0360 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Corrected energy = -511.3198 eV
|
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)