Final Magnetic Moment2.006 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.497 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.182 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. |
Density6.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr(Bi7O12)2 + MgCr2O4 + LaCrO3 + La2CrO6 + MgO |
Band Gap0.000 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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> | <0 0 1> | 160.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 217.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 222.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 144.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 65.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 46.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 225.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 128.7 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 55.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 260.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 128.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 234.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 236.9 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 333.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 325.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 96.5 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 325.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 160.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 128.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 257.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 169.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 55.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 140.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 130.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 65.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 72.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 32.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 55.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 46.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 56.4 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 325.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 65.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 46.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 234.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 46.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 55.5 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 195.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 226.3 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 260.7 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 46.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 56.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 321.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 169.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 260.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 333.1 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 166.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 289.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 281.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 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 |
---|---|---|---|
CaBiO3 (mp-755893) | 0.2862 | 0.000 | 3 |
SrBiO3 (mp-29164) | 0.3060 | 0.000 | 3 |
Na3FeF6 (mp-560311) | 0.3105 | 0.174 | 3 |
CaMoO3 (mvc-16572) | 0.3176 | 0.134 | 3 |
NiBiO3 (mp-25096) | 0.2965 | 0.032 | 3 |
Ca2SbWO6 (mvc-5024) | 0.2637 | 0.121 | 4 |
PrMg(SnO3)2 (mvc-9297) | 0.2489 | 0.229 | 4 |
PrMg(MoO3)2 (mvc-9392) | 0.2656 | 0.098 | 4 |
PrMg(WO3)2 (mvc-9654) | 0.2710 | 0.245 | 4 |
CaHo(MoO3)2 (mvc-10340) | 0.2889 | 0.000 | 4 |
Pb3O4 (mp-636813) | 0.5789 | 0.038 | 2 |
Pb2O3 (mp-20078) | 0.6451 | 0.009 | 2 |
Al2O3 (mp-642363) | 0.6642 | 0.280 | 2 |
Mn5O8 (mp-18922) | 0.5996 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.6007 | 0.009 | 2 |
LaMgFeWO6 (mvc-9002) | 0.2537 | 0.079 | 5 |
LaMgFeSbO6 (mvc-9012) | 0.2636 | 0.218 | 5 |
LaMgTaFeO6 (mvc-9018) | 0.2378 | 0.082 | 5 |
LaMgFeMoO6 (mvc-9019) | 0.2664 | 0.285 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2603 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: La Mg_pv Cr_pv Bi O |
Final Energy/Atom-6.8504 eV |
Corrected Energy-149.2509 eV
Uncorrected energy = -137.0089 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Corrected energy = -149.2509 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)