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-1.246 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density1.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS8O + H13S2N3O8 + SO2 + N2 |
Band Gap4.922 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 244.5 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 102.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 306.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 163.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 183.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 163.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 263.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 306.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 163.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 245.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 306.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 245.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 306.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 306.3 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 145.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 263.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 245.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 263.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 245.0 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 244.5 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 155.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 183.8 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 102.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 263.6 |
C (mp-66) | <1 1 0> | <1 0 1> | 145.4 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 244.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 306.3 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 183.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 306.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 306.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 183.8 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 102.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 131.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 306.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 306.3 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 163.0 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 203.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 183.8 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 306.3 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 306.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 306.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 183.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 263.6 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 155.0 |
C (mp-66) | <1 0 0> | <0 1 0> | 244.5 |
C (mp-48) | <1 1 1> | <0 0 1> | 306.3 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 306.3 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 306.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 183.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 306.3 |
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 |
---|---|---|---|
Si(H3C)2 (mp-978595) | 0.6381 | 0.055 | 3 |
H22C10O3 (mp-707910) | 0.6310 | 0.075 | 3 |
PH4N3 (mp-28892) | 0.6395 | 0.000 | 3 |
CrHg3O5 (mp-565639) | 0.6327 | 0.057 | 3 |
AlP2I9 (mp-28046) | 0.6449 | 0.000 | 3 |
PH8N3O2 (mp-697683) | 0.4658 | 0.000 | 4 |
H8Se(NO2)2 (mp-23745) | 0.5334 | 0.147 | 4 |
H8S(NO2)2 (mp-23876) | 0.4729 | 0.007 | 4 |
SiH17S3N5 (mp-557080) | 0.5365 | 0.000 | 4 |
CrH8(NO2)2 (mp-744322) | 0.4859 | 0.164 | 4 |
LiBeH5(NF2)2 (mp-721303) | 0.5713 | 0.080 | 5 |
LiH5S(NO2)2 (mp-504426) | 0.5518 | 0.088 | 5 |
VPH7N2O5 (mp-763279) | 0.5209 | 0.030 | 5 |
LiH4SNO4 (mp-740717) | 0.5663 | 0.004 | 5 |
GaSi4H30C10Cl (mp-604970) | 0.5729 | 0.044 | 5 |
KLiH4S2(NO3)2 (mp-699460) | 0.6593 | 0.053 | 6 |
LiPH4NO3F (mp-720554) | 0.5932 | 0.015 | 6 |
Zn2P3H19C4(NO6)2 (mp-535004) | 0.6484 | 0.033 | 6 |
P2H19C6I2NCl4 (mp-567256) | 0.6629 | 0.034 | 6 |
ZnGaP2H4NO8 (mp-721013) | 0.6223 | 0.009 | 6 |
SiPH18C6INCl (mp-738707) | 0.7266 | 0.083 | 7 |
LiBeH8CNOF4 (mp-560581) | 0.6770 | 0.038 | 7 |
MnP2H36C12N6(ClO)2 (mp-743961) | 0.7318 | 0.158 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H S N O |
Final Energy/Atom-5.4273 eV |
Corrected Energy-522.5705 eV
Uncorrected energy = -499.3105 eV
Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Corrected energy = -522.5705 eV
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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)