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 OrderingAFM |
Formation Energy / Atom-3.003 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density3.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgMnSiO4 + SiO2 |
Band Gap3.335 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> | 49.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 149.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 93.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 249.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 249.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 249.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 299.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 199.8 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 207.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 149.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 149.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 284.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 271.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 271.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 253.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 279.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 249.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 299.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 202.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 149.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 249.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 349.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 304.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 279.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 253.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 349.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 119.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 199.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 186.5 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 149.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 99.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 349.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 299.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 149.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 202.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 152.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 279.7 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 199.8 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 202.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 304.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 279.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 249.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 212.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 253.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 299.7 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 180.9 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 149.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 49.9 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 249.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 299.7 |
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 |
---|---|---|---|
ZnSiO3 (mp-619034) | 0.4519 | 0.054 | 3 |
ZnSiO3 (mp-562182) | 0.3509 | 0.049 | 3 |
FeSiO3 (mp-510602) | 0.2639 | 0.017 | 3 |
MgSiO3 (mp-1020115) | 0.4744 | 0.031 | 3 |
FeSiO3 (mp-562679) | 0.3365 | 0.017 | 3 |
ZnSi2NiO6 (mvc-5138) | 0.1634 | 0.028 | 4 |
ZnCo(SiO3)2 (mvc-5137) | 0.1315 | 0.028 | 4 |
ZnFe(SiO3)2 (mvc-5135) | 0.1254 | 0.027 | 4 |
MnZn(SiO3)2 (mvc-5128) | 0.1607 | 0.021 | 4 |
VZn(SiO3)2 (mvc-5127) | 0.1551 | 0.038 | 4 |
Li7Sc9Fe(SiO3)20 (mp-764979) | 0.5061 | 0.040 | 5 |
Li8Sc5Fe3(SiO3)16 (mp-775186) | 0.5552 | 0.004 | 5 |
Li5Sc2Fe3(SiO3)10 (mp-775172) | 0.6144 | 0.005 | 5 |
Li7Sc9Fe(SiO3)20 (mp-851054) | 0.5394 | 0.060 | 5 |
KLiTi2(PO5)2 (mp-776444) | 0.6281 | 0.015 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mg_pv Mn_pv Si O |
Final Energy/Atom-7.5432 eV |
Corrected Energy-162.4440 eV
Uncorrected energy = -150.8640 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -162.4440 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)