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-0.590 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.192 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. |
Density1.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4C + H2O + LiCl + C |
Band Gap4.923 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 MauguinC2/c [15] |
Hall-C 2yc |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 194.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 189.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 295.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 138.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 215.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 138.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 197.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 295.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 138.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 98.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 138.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 98.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 98.6 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 138.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 295.9 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 98.6 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 -1> | 138.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 197.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 295.9 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 -1> | 138.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 194.5 |
Si (mp-149) | <1 0 0> | <1 0 0> | 295.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 -1> | 138.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 197.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 295.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 295.9 |
NaCl (mp-22862) | <1 1 0> | <1 0 -1> | 138.8 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 215.3 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 215.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 138.8 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 215.3 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 197.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 197.3 |
Ge (mp-32) | <1 1 0> | <1 0 -1> | 138.8 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 -1> | 138.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 197.3 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 295.9 |
GaTe (mp-542812) | <1 0 -1> | <1 0 1> | 152.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 295.9 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 215.3 |
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 |
---|---|---|---|
VBiO5 (mvc-10959) | 0.7363 | 0.355 | 3 |
BiMoO5 (mvc-7841) | 0.7164 | 0.220 | 3 |
CrBiO5 (mvc-7840) | 0.6617 | 0.147 | 3 |
BiWO5 (mvc-7873) | 0.7190 | 0.331 | 3 |
LiH20C8BrO4 (mp-738609) | 0.2153 | 0.185 | 5 |
AgH12C4S5N (mp-698405) | 0.5275 | 0.081 | 5 |
TaSi2H35(C3N)4 (mp-570584) | 0.5842 | 0.149 | 5 |
V3H8C2NO7 (mp-600369) | 0.6055 | 0.250 | 5 |
LiAsH20(C2O)4 (mp-738611) | 0.3882 | 0.285 | 5 |
VH24C8S2N2O9 (mp-745144) | 0.6293 | 0.185 | 6 |
LiBH15C5NO3 (mp-556018) | 0.5492 | 0.311 | 6 |
CuH8C2Br3NO (mp-556725) | 0.6310 | 0.089 | 6 |
AgH8C4S3(OF)3 (mp-605808) | 0.6102 | 0.263 | 6 |
CoP2H24C8S4NClO4 (mp-746679) | 0.7304 | 0.143 | 8 |
FeP2H24C8S4NClO4 (mp-744839) | 0.6967 | 0.157 | 8 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv H C Cl O |
Final Energy/Atom-5.2589 eV |
Corrected Energy-363.2225 eV
-363.2225 eV = -357.6042 eV (uncorrected energy) - 5.6183 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)