Final Magnetic Moment0.001 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-0.554 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density7.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMo3P + MoP |
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 |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 356.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 118.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 79.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 325.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 277.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 158.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 195.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 118.7 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 76.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 158.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 158.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 316.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 356.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 356.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 158.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 237.5 |
BN (mp-984) | <1 0 1> | <0 1 1> | 304.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 277.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 260.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 197.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 277.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 195.2 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 277.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 158.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 237.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 277.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 152.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 325.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 197.9 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 197.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 277.1 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 277.1 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 197.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 197.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 158.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 195.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 356.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 356.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 356.2 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 195.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 118.7 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 152.3 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 197.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 237.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 356.2 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 277.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 356.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 197.9 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 195.2 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2CuF4 (mp-3237) | 0.6663 | 0.000 | 3 |
Bi2PbS4 (mp-641924) | 0.6679 | 0.006 | 3 |
Sr3La4O9 (mp-757624) | 0.6744 | 0.058 | 3 |
CaWO2 (mvc-2857) | 0.6351 | 0.676 | 3 |
Ce2SnSe4 (mp-1006368) | 0.7021 | 0.077 | 3 |
Li7VO5F (mp-764775) | 0.6994 | 0.067 | 4 |
Li7Mn(OF)3 (mp-764343) | 0.7400 | 0.085 | 4 |
Li8MnO5F (mp-767026) | 0.7335 | 0.027 | 4 |
AgBi2S3Cl (mp-558368) | 0.6967 | 0.008 | 4 |
Y2O3 (mp-558573) | 0.7487 | 0.048 | 2 |
Zn13Sb10 (mp-570748) | 0.7177 | 0.011 | 2 |
Lu2O3 (mp-556477) | 0.7411 | 0.057 | 2 |
Tm2O3 (mp-556253) | 0.7432 | 0.051 | 2 |
Er2O3 (mp-2460) | 0.7459 | 0.048 | 2 |
Li10Fe3Co2Ni3O16 (mp-779868) | 0.7240 | 0.302 | 5 |
Li10Cr3Co2Ni3O16 (mp-778771) | 0.7475 | 0.263 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv P |
Final Energy/Atom-9.0720 eV |
Corrected Energy-508.0307 eV
-508.0307 eV = -508.0307 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)