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-0.942 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.163 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. |
Density1.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + H4NF + Mo2C + H4C + MoF3 + C |
Band Gap3.824 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 MauguinPca21 [29] |
HallP 2c 2ac |
Point Groupmm2 |
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%)
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaSeBr7 (mp-23376) | 0.7305 | 0.000 | 3 |
AlSeBr7 (mp-29408) | 0.6804 | 0.000 | 3 |
Re2H4O9 (mp-625238) | 0.6570 | 0.026 | 3 |
VP2(HO)6 (mp-735524) | 0.6328 | 0.145 | 4 |
Hg3H4S2O11 (mp-721053) | 0.6252 | 0.003 | 4 |
K2P2H2O7 (mp-721463) | 0.7384 | 0.053 | 4 |
Na5P5(H9O7)2 (mp-706715) | 0.7245 | 0.016 | 4 |
VPH5O7 (mp-767925) | 0.7308 | 0.061 | 4 |
NiPH4ClO3 (mp-744212) | 0.6012 | 0.229 | 5 |
H21OsC9NO7 (mp-709068) | 0.6049 | 0.260 | 5 |
KUP(H2O3)3 (mp-721081) | 0.6190 | 0.018 | 5 |
ReH12C4O5F (mp-23707) | 0.6039 | 0.230 | 5 |
KVH2SO7 (mp-744600) | 0.6234 | 0.019 | 5 |
ZrH27C8N2Cl5O2 (mp-738680) | 0.5588 | 0.089 | 6 |
NiH32C8S4(NO5)2 (mp-579895) | 0.6910 | 0.150 | 6 |
VH14C4NO2F3 (mp-565487) | 0.3572 | 0.116 | 6 |
MnH16C4N(OF2)2 (mp-743971) | 0.5931 | 0.170 | 6 |
FeH14C4NOF4 (mp-566219) | 0.5206 | 0.190 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mo_pv H C N O F |
Final Energy/Atom-5.3981 eV |
Corrected Energy-1100.3134 eV
-1100.3134 eV = -1058.0196 eV (uncorrected energy) - 28.2480 eV (MP Advanced Correction) - 14.0458 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)