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-3.720 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. |
Density5.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.791 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%)
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 0 0> | <1 0 1> | 293.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 245.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 293.9 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 283.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 255.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 306.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 102.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 245.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 255.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 215.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 286.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 231.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 115.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 153.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 204.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 51.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 206.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 306.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 204.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 245.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 215.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 137.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 71.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 319.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 206.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 195.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 319.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 231.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 245.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 239.4 |
BN (mp-984) | <0 0 1> | <1 0 1> | 98.0 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 286.9 |
BN (mp-984) | <1 0 1> | <1 1 0> | 184.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 306.3 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 239.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 188.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 153.4 |
Al (mp-134) | <1 1 0> | <1 1 1> | 115.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 306.3 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 319.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 306.9 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 306.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 306.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 98.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 204.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 255.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 293.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 306.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 137.9 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 239.4 |
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 |
---|---|---|---|
La2SiO5 (mp-5152) | 0.4427 | 0.000 | 3 |
La2GeO5 (mp-638261) | 0.2420 | 0.000 | 3 |
Gd2SiO5 (mp-542831) | 0.1986 | 0.000 | 3 |
Y2SiO5 (mp-554420) | 0.4484 | 0.025 | 3 |
Gd2SiO5 (mp-559444) | 0.1858 | 0.000 | 3 |
Tl2BiP2S7 (mp-559093) | 0.6856 | 0.000 | 4 |
CsCeSiSe4 (mp-573969) | 0.6943 | 0.000 | 4 |
SrZr(PO4)2 (mp-558625) | 0.6960 | 0.014 | 4 |
Ca2BiAsO6 (mvc-16445) | 0.6668 | 0.000 | 4 |
Ca2VBiO6 (mvc-16459) | 0.6897 | 0.000 | 4 |
SrCaP2WO8 (mvc-3024) | 0.7266 | 0.266 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Si O |
Final Energy/Atom-8.2438 eV |
Corrected Energy-277.8460 eV
-277.8460 eV = -263.8002 eV (uncorrected energy) - 14.0458 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)