Final Magnetic Moment0.005 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-0.507 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density4.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg3PS4 + P4S3 + P4S7 |
Band Gap1.778 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
TePb (mp-19717) | <1 1 0> | <0 0 1> | 238.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 238.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 238.1 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 238.1 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 238.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 317.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 238.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 317.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 317.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 79.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 238.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 317.5 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 317.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 238.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 317.5 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 238.1 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 263.4 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 238.1 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 79.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 238.1 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 317.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cd4GeS6 (mp-5151) | 0.5206 | 0.012 | 3 |
Cd4SiSe6 (mp-17791) | 0.5241 | 0.013 | 3 |
Cd4GeSe6 (mp-18163) | 0.5021 | 0.018 | 3 |
Si(Hg2Se3)2 (mp-18230) | 0.4763 | 0.017 | 3 |
Ag2PSe3 (mp-13956) | 0.4125 | 0.000 | 3 |
In2Si(AgSe3)2 (mp-640614) | 0.4698 | 0.009 | 4 |
In2Si(AgS3)2 (mp-558407) | 0.4941 | 0.006 | 4 |
Li2CrSiO4 (mp-761657) | 0.4505 | 0.293 | 4 |
In2Ag2GeSe6 (mp-505607) | 0.4760 | 0.018 | 4 |
In2Ag2GeS6 (mp-560386) | 0.5001 | 0.010 | 4 |
Sn3P4 (mp-684588) | 0.6510 | 0.211 | 2 |
Ga2I3 (mp-636675) | 0.7325 | 0.000 | 2 |
GaTe (mp-542812) | 0.6865 | 0.003 | 2 |
Li4Mn3P3O12F (mp-762779) | 0.7347 | 0.068 | 5 |
Sr2YAlW2O7 (mvc-356) | 0.6748 | 0.551 | 5 |
Sr2YAlSn2O7 (mvc-10827) | 0.7409 | 0.245 | 5 |
Li2PWO4F (mp-25728) | 0.6537 | 0.352 | 5 |
LiCaMgSiN3 (mp-1020108) | 0.6959 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag P S |
Final Energy/Atom-4.0901 eV |
Corrected Energy-318.3710 eV
-318.3710 eV = -294.4864 eV (uncorrected energy) - 23.8846 eV (MP Anion Correction)
|
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)