Final Magnetic Moment2.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.406 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.103 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. |
Density3.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMo4P7O24 + Mg3(PO4)2 + MoO2 + Mo |
Band Gap2.095 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 MauguinP21/m [11] |
Hall-P 2yb |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 1> | 288.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 312.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 210.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 208.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 283.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 210.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 214.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 208.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 312.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 243.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 312.0 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 239.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 312.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 140.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 312.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 260.0 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 188.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 243.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 239.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 243.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 156.0 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 239.5 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 239.5 |
GaSe (mp-1943) | <1 1 1> | <1 0 -1> | 239.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 104.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 156.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 312.0 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 208.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 281.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 79.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 312.0 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 260.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 312.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 312.0 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 288.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 260.0 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 188.7 |
TeO2 (mp-2125) | <0 0 1> | <1 1 -1> | 227.5 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 260.0 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 208.0 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 283.1 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 188.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 1 0> | 243.2 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 243.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 243.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 239.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 156.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 260.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 312.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 -1> | 227.5 |
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 |
---|---|---|---|
MnSiO3 (mp-647680) | 0.5876 | 1.255 | 3 |
Ni6P7O24 (mp-504372) | 0.5896 | 0.009 | 3 |
Mn7(PO4)6 (mp-770696) | 0.6660 | 0.010 | 3 |
Cr4Si4O13 (mp-768078) | 0.6749 | 0.139 | 3 |
Cr7(PO4)6 (mp-505154) | 0.6873 | 0.002 | 3 |
MgCu3P3O13 (mvc-10262) | 0.2943 | 0.103 | 4 |
ZnCu3P3O13 (mvc-10270) | 0.2918 | 0.103 | 4 |
ZnCr3P3O13 (mvc-10541) | 0.2456 | 0.077 | 4 |
MgP3W3O13 (mvc-10552) | 0.1638 | 0.280 | 4 |
MgNi3P3O13 (mvc-10551) | 0.2652 | 0.140 | 4 |
LiFeP2HO8 (mp-762277) | 0.7013 | 0.268 | 5 |
Li7Cr3Co(PO4)6 (mp-780115) | 0.7296 | 0.101 | 5 |
LiCrPO4F (mp-762791) | 0.7403 | 0.087 | 5 |
Li3V2P4(HO8)2 (mp-781013) | 0.7494 | 0.151 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mg_pv Mo_pv P O |
Final Energy/Atom-7.1550 eV |
Corrected Energy-325.6454 eV
-325.6454 eV = -286.1999 eV (uncorrected energy) - 21.1860 eV (MP Advanced Correction) - 18.2595 eV (MP Anion Correction)
|
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)