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-0.901 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.115 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. |
Density2.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH8S(NO2)2 + Mo15N16 + H5NO + H3N + MoS2 |
Band Gap2.216 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 MauguinC2/c [15] |
Hall-C 2yc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 207.9 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 247.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 -1> | 258.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 254.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 254.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 277.2 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 247.7 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 260.9 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 247.7 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 277.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 247.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 277.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 247.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 -1> | 247.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 277.2 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 247.7 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 261.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 198.5 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 247.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 207.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 260.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 247.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 277.2 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 -1> | 247.7 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 207.9 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 297.7 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 207.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 -1> | 247.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 207.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 138.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 69.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 130.9 |
SiC (mp-11714) | <0 0 1> | <1 1 -1> | 258.2 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 198.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 254.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 138.6 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 258.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 -1> | 258.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 297.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 198.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 247.7 |
MoS2 (mp-1434) | <1 1 0> | <1 0 -1> | 247.7 |
WS2 (mp-224) | <0 0 1> | <1 0 -1> | 247.7 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 138.6 |
C (mp-48) | <1 0 1> | <0 0 1> | 254.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 198.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 138.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 254.1 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 297.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 -1> | 258.2 |
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 |
---|---|---|---|
BClF6 (mp-23398) | 0.7237 | 0.000 | 3 |
Si3CCl7 (mp-30051) | 0.6494 | 0.064 | 3 |
Si3CCl8 (mp-28813) | 0.6845 | 0.067 | 3 |
BePbF4 (mp-672214) | 0.6969 | 0.041 | 3 |
H4NF (mp-730190) | 0.6243 | 0.032 | 3 |
P2H16N4O7 (mp-703476) | 0.6890 | 0.000 | 4 |
PH11(NO2)2 (mp-721182) | 0.6462 | 0.000 | 4 |
PH9(NO2)2 (mp-720644) | 0.6876 | 0.000 | 4 |
SIO3F (mp-23598) | 0.6341 | 0.000 | 4 |
H4NClO4 (mp-698084) | 0.6814 | 0.350 | 4 |
LiBeH5(NF2)2 (mp-721303) | 0.7039 | 0.080 | 5 |
LiH5S(NO2)2 (mp-504426) | 0.7033 | 0.088 | 5 |
PH8N2O3F (mp-24157) | 0.5125 | 0.000 | 5 |
PH4N(OF)2 (mp-706976) | 0.5406 | 0.000 | 5 |
PH10N2O4F (mp-24363) | 0.7230 | 0.013 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mo_pv H S N O |
Final Energy/Atom-5.2061 eV |
Corrected Energy-168.7086 eV
-168.7086 eV = -156.1836 eV (uncorrected energy) - 7.0620 eV (MP Advanced Correction) - 5.4630 eV (MP Anion Correction)
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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)