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-1.591 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density2.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHS7N + RbLiSO4 + S8O + H8S(NO2)2 + N2 |
Band Gap5.252 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 314.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 235.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 206.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 314.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 314.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 -1> | 286.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 235.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 157.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 314.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 235.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 244.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 136.4 |
Te2W (mp-22693) | <0 0 1> | <1 -1 0> | 246.1 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 286.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 314.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 260.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 260.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 173.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 314.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 260.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 314.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 260.6 |
Al (mp-134) | <1 1 0> | <1 -1 1> | 136.4 |
MgO (mp-1265) | <1 0 0> | <0 1 -1> | 286.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 260.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 260.6 |
TiO2 (mp-2657) | <1 0 1> | <0 1 -1> | 286.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 157.0 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 -1> | 286.3 |
C (mp-66) | <1 1 0> | <0 1 -1> | 286.3 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 206.8 |
PbS (mp-21276) | <1 0 0> | <0 1 -1> | 286.3 |
InP (mp-20351) | <1 0 0> | <0 1 -1> | 286.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 157.0 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 -1> | 286.3 |
Ni (mp-23) | <1 0 0> | <0 1 -1> | 286.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 235.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 235.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 260.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 314.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 235.5 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 -1> | 244.5 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 235.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 -1 0> | 246.1 |
C (mp-48) | <1 0 1> | <0 0 1> | 78.5 |
C (mp-48) | <1 1 0> | <0 0 1> | 235.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 314.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 314.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 314.0 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 173.8 |
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 |
---|---|---|---|
H22C10O3 (mp-707910) | 0.6775 | 0.075 | 3 |
Sb6S2O15 (mp-27229) | 0.6084 | 0.000 | 3 |
PH4N3 (mp-28892) | 0.6068 | 0.000 | 3 |
Li2Cr2O7 (mp-772666) | 0.6411 | 0.077 | 3 |
CrHg3O5 (mp-565639) | 0.6504 | 0.057 | 3 |
PH8N3O2 (mp-697683) | 0.5926 | 0.000 | 4 |
H10S(NO)4 (mp-707020) | 0.5410 | 0.123 | 4 |
Cr3H8(NO5)2 (mp-602511) | 0.5667 | 0.352 | 4 |
MnP(HO)7 (mp-735547) | 0.5496 | 0.436 | 4 |
BH2OF3 (mp-707009) | 0.5707 | 0.000 | 4 |
PH8C2NO4 (mp-708955) | 0.6079 | 0.104 | 5 |
CsH5S2(NO3)2 (mp-773494) | 0.5950 | 0.037 | 5 |
RbH2SNO3 (mp-773491) | 0.5320 | 0.043 | 5 |
PH8C2NO2 (mp-561521) | 0.6391 | 0.061 | 5 |
LiH2SNO3 (mp-699450) | 0.4912 | 0.128 | 5 |
KLiH4S2(NO3)2 (mp-699460) | 0.4117 | 0.053 | 6 |
Zn2P3H19C4(NO6)2 (mp-535004) | 0.5449 | 0.033 | 6 |
ZnGaP2H4NO8 (mp-721013) | 0.6235 | 0.009 | 6 |
KP2H8SN7O2 (mp-707368) | 0.5005 | 0.071 | 6 |
CsLiH4S2(NO3)2 (mp-699459) | 0.4583 | 0.053 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.6420 | 0.038 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Li_sv H S N O |
Final Energy/Atom-5.6020 eV |
Corrected Energy-380.6911 eV
-380.6911 eV = -358.5285 eV (uncorrected energy) - 22.1626 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)