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-0.609 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.153 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 ToH2O + H4C + Ag2S + CS14 + C |
Band Gap3.428 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 129.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 150.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 259.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 136.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 226.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 226.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 226.2 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 214.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 301.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 301.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 214.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 226.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 301.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 150.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 214.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 150.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 136.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 136.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 226.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 150.8 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 259.3 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 183.0 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 129.7 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 226.2 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 136.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 129.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 129.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 226.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 183.0 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 150.8 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 259.3 |
Si (mp-149) | <1 1 0> | <1 0 0> | 129.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 75.4 |
C (mp-48) | <1 0 1> | <0 0 1> | 301.7 |
C (mp-48) | <1 1 0> | <0 0 1> | 226.2 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 150.8 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 259.3 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 259.3 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 259.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 226.2 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 129.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 226.2 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 75.4 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 183.0 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 259.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 301.7 |
ZnO (mp-2133) | <1 0 1> | <1 0 -1> | 214.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | 188.4 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 1> | 183.0 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 301.7 |
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 |
---|---|---|---|
Si(H3C)2 (mp-978595) | 0.4697 | 0.055 | 3 |
H22C10O3 (mp-707910) | 0.4740 | 0.075 | 3 |
PH4N3 (mp-28892) | 0.4481 | 0.000 | 3 |
BH6N (mp-675418) | 0.4848 | 0.012 | 3 |
BH7N2 (mp-27612) | 0.5263 | 0.214 | 3 |
AlH3NCl3 (mp-759356) | 0.3464 | 0.000 | 4 |
H4S(NO)2 (mp-642706) | 0.4864 | 0.110 | 4 |
PH6SN3 (mp-707324) | 0.4108 | 0.000 | 4 |
PH3CS3 (mp-559616) | 0.4884 | 0.021 | 4 |
NaGa(H2N)4 (mp-706544) | 0.4181 | 0.006 | 4 |
H34C19 (mp-866659) | 0.5469 | 0.060 | 2 |
H34C19 (mp-30168) | 0.5650 | 0.055 | 2 |
CuH12Se(NO)4 (mp-707052) | 0.4164 | 0.326 | 5 |
ZnH16C4(Br2N)2 (mp-567794) | 0.4518 | 0.056 | 5 |
MnH21C7S3N (mp-557785) | 0.3912 | 0.118 | 5 |
GaSi2As(H3C)8 (mp-568873) | 0.4501 | 0.063 | 5 |
MnH19C6I3N2 (mp-738687) | 0.4522 | 0.153 | 5 |
KLiH4S2(NO3)2 (mp-699460) | 0.4828 | 0.053 | 6 |
H8C3SN(OF)3 (mp-23777) | 0.4980 | 0.245 | 6 |
PH9AuC3S3Cl (mp-603254) | 0.5818 | 0.054 | 6 |
AgH8C4S3(OF)3 (mp-605808) | 0.5050 | 0.263 | 6 |
MnH12C2NCl3O2 (mp-744831) | 0.5797 | 0.486 | 6 |
SiPH18C6INCl (mp-738707) | 0.6934 | 0.083 | 7 |
LiBeH8CNOF4 (mp-560581) | 0.6356 | 0.038 | 7 |
MnP2H36C12N6(ClO)2 (mp-743961) | 0.7119 | 0.158 | 7 |
CsCu3As8H24C8(IO2)4 (mp-605196) | 0.7362 | 0.136 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag H C S O |
Final Energy/Atom-5.0879 eV |
Corrected Energy-464.1233 eV
-464.1233 eV = -447.7343 eV (uncorrected energy) - 16.3890 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)