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-0.170 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. |
Density8.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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> | 290.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 119.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 156.3 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 262.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 112.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 337.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 150.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 178.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 156.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 301.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 119.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 55.4 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 271.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 179.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 67.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 156.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 290.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 245.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 211.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 262.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 241.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 187.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 200.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 119.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 59.7 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 298.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 187.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 262.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 331.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 187.5 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 150.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 211.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 301.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 238.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 331.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 271.3 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 300.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 89.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 271.3 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 150.0 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 150.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 245.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 267.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 22.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 211.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 178.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 200.9 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 200.9 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 315.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 189.1 |
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 |
---|---|---|---|
FeSiGe (mp-640075) | 0.6062 | 0.148 | 3 |
FeSiGe (mp-640080) | 0.6715 | 0.165 | 3 |
HfNbP (mp-22637) | 0.6594 | 0.000 | 3 |
HfVP (mp-1095442) | 0.6553 | 0.000 | 3 |
HfGeMo (mp-1095449) | 0.6658 | 0.000 | 3 |
LiAs (mp-7943) | 0.6491 | 0.000 | 2 |
Ce5Sn4 (mp-21693) | 0.6219 | 0.000 | 2 |
Si2Ru (mp-569815) | 0.6123 | 0.000 | 2 |
Si2Os (mp-17123) | 0.6100 | 0.000 | 2 |
TiP2 (mp-20327) | 0.5805 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Mo_pv |
Final Energy/Atom-6.8634 eV |
Corrected Energy-82.3613 eV
-82.3613 eV = -82.3613 eV (uncorrected energy)
|
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)