Final Magnetic Moment1.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.017 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.269 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. |
Density2.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH9C6N11 + H3N + C + FeN + Ag |
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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 184.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 233.9 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 235.5 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 153.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 153.0 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 184.8 |
LaF3 (mp-905) | <1 1 0> | <1 0 -1> | 184.8 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 166.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 153.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 184.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 153.0 |
BN (mp-984) | <1 1 0> | <0 1 0> | 235.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 153.0 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 117.0 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 -1> | 184.8 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 153.0 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 117.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 153.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 153.0 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 -1> | 184.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 117.0 |
MgF2 (mp-1249) | <1 0 1> | <1 0 -1> | 184.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 -1> | 184.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 153.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 153.0 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 153.0 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 153.0 |
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 |
---|---|---|---|
CrH9(CN2)3 (mp-504919) | 0.7432 | 0.162 | 4 |
GaH3NF3 (mp-643759) | 0.7352 | 0.000 | 4 |
AlH15(NF)6 (mp-541900) | 0.7113 | 0.117 | 4 |
CoH9(CN2)3 (mp-24037) | 0.6884 | 0.070 | 4 |
NiH12C2(SN3)2 (mp-23975) | 0.7148 | 0.104 | 5 |
AsH5COF6 (mp-557908) | 0.7169 | 0.163 | 5 |
MnCoH18(CN2)6 (mp-510728) | 0.7052 | 0.108 | 5 |
H10PtC(N4O)2 (mp-604702) | 0.7168 | 0.204 | 5 |
FeCoH18(CN2)6 (mp-505732) | 0.6977 | 0.095 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Ag H C N |
Final Energy/Atom-6.4912 eV |
Corrected Energy-317.3537 eV
Uncorrected energy = -311.5777 eV
Composition-based energy adjustment (-0.361 eV/atom x 16.0 atoms) = -5.7760 eV
Corrected energy = -317.3537 eV
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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)