Final Magnetic Moment0.090 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-1.269 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density1.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS7N + PNF2 + P3N5 + N2 |
Band Gap2.128 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 0> | 164.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 164.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 164.0 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 164.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 151.5 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 164.0 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 164.0 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 164.0 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 151.5 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 151.5 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H2S2O7 (mp-707293) | 0.7100 | 0.128 | 3 |
H8(NO2)3 (mp-676050) | 0.6552 | 0.715 | 3 |
P4SO7 (mp-29081) | 0.7071 | 0.022 | 3 |
P4(S2O)3 (mp-29204) | 0.6804 | 0.000 | 3 |
As2P2S7 (mp-540883) | 0.6778 | 0.000 | 3 |
FeS3N2Cl5 (mp-554079) | 0.6025 | 0.052 | 4 |
GaSe3N2Cl5 (mp-569902) | 0.6392 | 0.155 | 4 |
S3N3ClO2 (mp-558667) | 0.5858 | 0.246 | 4 |
S5N2ClO6 (mp-555567) | 0.5820 | 0.110 | 4 |
S4N3O2F (mp-556512) | 0.3511 | 0.186 | 4 |
PO2 (mp-562065) | 0.6359 | 0.011 | 2 |
P4O9 (mp-541846) | 0.7225 | 0.006 | 2 |
P4S7 (mp-2650) | 0.6818 | 0.000 | 2 |
P3SN4Cl5O (mp-624218) | 0.6990 | 0.085 | 5 |
FeTeS2N2Cl5 (mp-638705) | 0.6942 | 0.216 | 5 |
AlSeS2N2Cl5 (mp-556831) | 0.6415 | 0.075 | 5 |
H8CN2(ClO5)2 (mp-560730) | 0.6903 | 0.540 | 5 |
CS4N2(OF)3 (mp-555309) | 0.6386 | 0.203 | 5 |
CSe2S2N2(OF)3 (mp-555329) | 0.6956 | 0.222 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P S N F |
Final Energy/Atom-6.0613 eV |
Corrected Energy-872.2220 eV
Uncorrected energy = -824.3420 eV
Composition-based energy adjustment (-0.503 eV/atom x 24.0 atoms) = -12.0720 eV
Composition-based energy adjustment (-0.361 eV/atom x 48.0 atoms) = -17.3280 eV
Composition-based energy adjustment (-0.462 eV/atom x 40.0 atoms) = -18.4800 eV
Corrected energy = -872.2220 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)