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-0.601 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density1.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.776 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 218.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 218.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 218.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 218.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 291.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 218.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 218.4 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 182.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 218.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 218.4 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 291.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 218.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 218.4 |
C (mp-48) | <1 0 0> | <0 1 0> | 291.2 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 218.4 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 145.6 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 291.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 291.2 |
TiO2 (mp-390) | <1 0 0> | <1 0 -1> | 182.8 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 145.6 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 291.2 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 145.6 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 140.6 |
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 |
---|---|---|---|
P4(S2O)3 (mp-29204) | 0.5798 | 0.000 | 3 |
MgCl2O (mp-754645) | 0.7329 | 0.084 | 3 |
As2P2S7 (mp-540883) | 0.2903 | 0.000 | 3 |
H4N2O3 (mp-625676) | 0.7220 | 0.440 | 3 |
AlAs3(SeCl)4 (mp-567734) | 0.6311 | 0.000 | 4 |
FeS3N2Cl5 (mp-554079) | 0.6044 | 0.052 | 4 |
GaSe3N2Cl5 (mp-569902) | 0.6714 | 0.155 | 4 |
AlAs3S5Cl4 (mp-558360) | 0.4960 | 0.000 | 4 |
P3S3N6F5 (mp-560409) | 0.6818 | 0.076 | 4 |
P4S5 (mp-690) | 0.5779 | 0.004 | 2 |
P2S3 (mp-29014) | 0.4021 | 0.010 | 2 |
P4S9 (mp-542630) | 0.4839 | 0.000 | 2 |
P4S9 (mp-579224) | 0.6567 | 0.001 | 2 |
P4Se5 (mp-2447) | 0.6909 | 0.018 | 2 |
AlSeS2N2Cl5 (mp-556831) | 0.6661 | 0.075 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P S |
Final Energy/Atom-4.7793 eV |
Corrected Energy-228.8664 eV
-228.8664 eV = -210.2895 eV (uncorrected energy) - 18.5769 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)