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-1.902 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density2.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH8S(NO2)2 + HS7N + S8O + K2SO4 + N2 |
Band Gap4.642 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 280.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 -1 -1> | 286.1 |
AlN (mp-661) | <0 0 1> | <1 -1 1> | 269.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 112.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 191.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 196.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 267.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 320.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 215.5 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 151.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 287.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 247.9 |
KCl (mp-23193) | <1 1 0> | <1 -1 1> | 179.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 336.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 267.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 320.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 247.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 267.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 0> | 302.8 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 215.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 320.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 262.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 267.3 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 165.3 |
LiF (mp-1138) | <1 1 0> | <1 -1 0> | 302.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 267.3 |
TePb (mp-19717) | <1 1 0> | <1 -1 1> | 179.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 267.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 267.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 336.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 267.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 267.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 320.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 196.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 267.3 |
GaSe (mp-1943) | <1 0 0> | <1 1 -1> | 208.3 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 267.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 267.3 |
CdTe (mp-406) | <1 1 0> | <1 -1 1> | 179.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 160.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 65.6 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 336.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 213.8 |
MgO (mp-1265) | <1 1 0> | <1 -1 -1> | 286.1 |
MgO (mp-1265) | <1 1 1> | <0 1 -1> | 287.3 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 280.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 173.2 |
TiO2 (mp-2657) | <1 1 1> | <0 1 -1> | 143.6 |
C (mp-66) | <1 1 0> | <0 1 0> | 336.2 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 168.1 |
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 |
---|---|---|---|
Sb2(S2O7)3 (mp-27256) | 0.7371 | 0.000 | 3 |
RbHSO4 (mp-707377) | 0.6360 | 0.028 | 4 |
NaB(H4O)2 (mp-23784) | 0.6528 | 0.019 | 4 |
SrPH3O4 (mp-24171) | 0.6483 | 0.000 | 4 |
K2PH3O5 (mp-706521) | 0.6429 | 0.021 | 4 |
La2P3H7O11 (mp-605691) | 0.6470 | 0.062 | 4 |
UP3H10BrO8 (mp-740732) | 0.6796 | 0.043 | 5 |
K2CaH2S2O9 (mp-23723) | 0.6738 | 0.003 | 5 |
AgBH2OF4 (mp-24058) | 0.6540 | 0.000 | 5 |
Rb4LiH3(SO4)4 (mp-709066) | 0.6034 | 0.001 | 5 |
RbGdH2S2O9 (mp-24617) | 0.5855 | 0.000 | 5 |
FePH5NO4F (mp-705481) | 0.7290 | 0.649 | 6 |
K2H2C3S2O7F6 (mp-699253) | 0.6723 | 0.230 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv H S N O |
Final Energy/Atom-5.5306 eV |
Corrected Energy-178.4036 eV
-178.4036 eV = -165.9177 eV (uncorrected energy) - 12.4859 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)