Final Magnetic Moment0.044 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-0.674 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density2.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSCl + FeS2 + FeCl3 + N2 |
Band Gap1.212 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/c [14] |
Hall-P 2ybc |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H2SO4 (mp-625445) | 0.5677 | 0.030 | 3 |
H2CO (mp-1096984) | 0.5458 | 0.337 | 3 |
H2CO (mp-555711) | 0.5611 | 0.324 | 3 |
C2S7Cl6 (mp-29477) | 0.5135 | 0.092 | 3 |
S2I2O11 (mp-29492) | 0.5534 | 0.005 | 3 |
FeS3N2Cl5 (mp-554079) | 0.4679 | 0.052 | 4 |
GaSe3N2Cl5 (mp-569902) | 0.3984 | 0.155 | 4 |
S5N2ClO6 (mp-555567) | 0.5740 | 0.110 | 4 |
S4N2O3F (mp-555707) | 0.4989 | 0.105 | 4 |
S4N3O2F (mp-556512) | 0.6192 | 0.186 | 4 |
CrO3 (mp-776563) | 0.6693 | 0.101 | 2 |
P2S5 (mp-541788) | 0.5838 | 0.000 | 2 |
FeCl3 (mp-676241) | 0.6959 | 0.024 | 2 |
P2S7 (mp-1006118) | 0.7394 | 0.003 | 2 |
P3SN4Cl5O (mp-624218) | 0.6806 | 0.085 | 5 |
FeTeS2N2Cl5 (mp-638705) | 0.3728 | 0.216 | 5 |
AlSeS2N2Cl5 (mp-556831) | 0.4297 | 0.075 | 5 |
H8CN2(ClO5)2 (mp-560730) | 0.6508 | 0.540 | 5 |
CS4N2(OF)3 (mp-555309) | 0.5169 | 0.203 | 5 |
FePH5NO4F (mp-705481) | 0.7425 | 0.649 | 6 |
CSe2S2N2(OF)3 (mp-555329) | 0.5894 | 0.222 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv S N Cl |
Final Energy/Atom-4.6594 eV |
Corrected Energy-404.4707 eV
Uncorrected energy = -372.7507 eV
Composition-based energy adjustment (-0.503 eV/atom x 24.0 atoms) = -12.0720 eV
Composition-based energy adjustment (-0.614 eV/atom x 32.0 atoms) = -19.6480 eV
Corrected energy = -404.4707 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)