Final Magnetic Moment0.608 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 / Atom0.134 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.134 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. |
Density6.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa |
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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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 1 1> | 216.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 216.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 178.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 227.1 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 123.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 277.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 201.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 142.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 216.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 277.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 216.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 160.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 227.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 216.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 176.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 176.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 126.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 227.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 151.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 92.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 227.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 100.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 142.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 249.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 160.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 227.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 216.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 303.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 303.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 160.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 227.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 278.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 160.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 277.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 216.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 142.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 201.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 321.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 124.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 89.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 196.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 142.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 201.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 321.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 201.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 328.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 176.6 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 227.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 154.5 |
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 |
---|---|---|---|
Li2AlAg (mp-31168) | 0.0000 | 0.000 | 3 |
HoInAg2 (mp-30342) | 0.0000 | 0.000 | 3 |
HfCuHg2 (mp-30582) | 0.0000 | 0.232 | 3 |
ErSnPd2 (mp-5850) | 0.0000 | 0.000 | 3 |
LiNi2Sn (mp-13915) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Li3Tl (mp-7396) | 0.0000 | 0.000 | 2 |
Li3Bi (mp-23222) | 0.0000 | 0.000 | 2 |
BiF3 (mp-23301) | 0.0000 | 0.271 | 2 |
GdMg3 (mp-20534) | 0.0000 | 0.042 | 2 |
DyMg3 (mp-1546) | 0.0000 | 0.000 | 2 |
Sr (mp-95) | 0.0000 | 0.013 | 1 |
Yb (mp-71) | 0.0000 | 0.017 | 1 |
Dy (mp-10751) | 0.0000 | 0.147 | 1 |
Lu (mp-10190) | 0.0000 | 0.132 | 1 |
Na (mp-127) | 0.0000 | 0.002 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La |
Final Energy/Atom-4.8025 eV |
Corrected Energy-4.8025 eV
Uncorrected energy = -4.8025 eV
Corrected energy = -4.8025 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)