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-0.630 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density1.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4C + H4NCl + SbCl3 + C |
Band Gap3.596 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) | <1 1 1> | <0 0 1> | 287.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 110.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 131.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 287.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 263.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 110.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 287.2 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 136.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 263.7 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 263.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 263.7 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 208.6 |
BN (mp-984) | <0 0 1> | <1 -1 0> | 159.0 |
BN (mp-984) | <1 1 0> | <1 -1 -1> | 170.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 136.7 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 210.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 287.2 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 1> | 110.9 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 287.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 191.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 110.9 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 263.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 1> | 110.9 |
C (mp-66) | <1 1 1> | <1 0 1> | 131.8 |
SiC (mp-11714) | <1 0 1> | <1 1 1> | 131.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 1> | 110.9 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 287.2 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 263.7 |
WSe2 (mp-1821) | <1 0 0> | <1 0 -1> | 150.7 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 -1> | 196.2 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 210.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 1> | 221.7 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 210.7 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 131.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 287.2 |
ZnO (mp-2133) | <1 0 1> | <1 -1 1> | 199.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 104.3 |
TiO2 (mp-390) | <1 0 0> | <0 1 1> | 110.9 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 131.8 |
Fe2O3 (mp-24972) | <1 0 1> | <0 1 1> | 221.7 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 1> | 263.7 |
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 |
---|---|---|---|
VAs2H4O9 (mp-735567) | 0.7289 | 0.002 | 4 |
HgH16(Br3N2)2 (mp-604295) | 0.7183 | 0.022 | 4 |
VH9C3O4 (mp-566954) | 0.7228 | 0.248 | 4 |
CSe(ClF)3 (mp-647549) | 0.6437 | 0.114 | 4 |
B5H15C3N (mp-600191) | 0.6834 | 0.146 | 4 |
Hg2H10C3NCl5 (mp-571435) | 0.5176 | 0.055 | 5 |
HgH8C2Br3N (mp-569827) | 0.6045 | 0.028 | 5 |
CuH8C2NCl3 (mp-698414) | 0.4312 | 0.066 | 5 |
AgB10H26C6N (mp-738633) | 0.5982 | 0.117 | 5 |
VH24C8S2N2O9 (mp-745144) | 0.7380 | 0.185 | 6 |
CuH8C2Br3NO (mp-556725) | 0.5844 | 0.089 | 6 |
AgH8C4S3(OF)3 (mp-605808) | 0.6786 | 0.263 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb H C N Cl |
Final Energy/Atom-4.8451 eV |
Corrected Energy-387.6091 eV
-387.6091 eV = -387.6091 eV (uncorrected energy)
|
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)