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-0.318 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.236 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. |
Density1.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH8S(NO2)2 + H8S5N2 + HS7N + N2 |
Band Gap2.411 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/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 0 0> | <1 0 0> | 225.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 225.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 180.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 315.1 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 111.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 315.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 115.1 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 111.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 135.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 225.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 315.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 111.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 134.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 315.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 45.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 135.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 315.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 225.1 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 223.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 315.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 230.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 315.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 230.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 225.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 315.1 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 134.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 225.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 225.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 230.2 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 270.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 315.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 115.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 315.1 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 315.1 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 135.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 225.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 225.1 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 223.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 115.1 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 315.1 |
C (mp-48) | <0 0 1> | <1 0 0> | 315.1 |
C (mp-48) | <1 0 0> | <0 1 0> | 248.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 230.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 315.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 45.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 225.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 225.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 225.1 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 134.6 |
Al (mp-134) | <1 1 1> | <1 0 0> | 315.1 |
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 |
---|---|---|---|
H2C3O4 (mp-559232) | 0.6164 | 0.261 | 3 |
H3ClO5 (mp-625175) | 0.6670 | 0.004 | 3 |
Li2SeO4 (mp-650121) | 0.6975 | 0.525 | 3 |
PH4N3 (mp-28892) | 0.6995 | 0.000 | 3 |
MgCl2O (mp-754645) | 0.6982 | 0.084 | 3 |
H8Se2N2O5 (mp-722865) | 0.5326 | 0.088 | 4 |
BeH4NF3 (mp-723049) | 0.5444 | 0.077 | 4 |
H8Se2N2O5 (mp-707226) | 0.6108 | 0.089 | 4 |
PH5N2O3 (mp-733838) | 0.5790 | 0.263 | 4 |
P3H4N5Cl4 (mp-705530) | 0.6181 | 0.037 | 4 |
P4S9 (mp-542630) | 0.7317 | 0.000 | 2 |
LiZnAsH2O5 (mp-774651) | 0.6257 | 0.022 | 5 |
LiFePH2O5 (mp-851010) | 0.6428 | 0.242 | 5 |
LiFePH2O5 (mp-850403) | 0.6351 | 0.198 | 5 |
LiAlSiH2O5 (mp-697020) | 0.5696 | 0.013 | 5 |
LiMoH6NO5 (mp-744517) | 0.6045 | 0.108 | 5 |
AgP2H8SN7O2 (mp-696992) | 0.6651 | 0.173 | 6 |
Zn4P3H10C2NO13 (mp-736581) | 0.6119 | 0.029 | 6 |
AgH8C5S2O2F3 (mp-559423) | 0.6338 | 0.239 | 6 |
PH8C2SNO2 (mp-561476) | 0.6672 | 0.119 | 6 |
KP2H8SN7O2 (mp-707368) | 0.5767 | 0.071 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H S N O |
Final Energy/Atom-5.5722 eV |
Corrected Energy-173.8776 eV
-173.8776 eV = -167.1653 eV (uncorrected energy) - 6.7123 eV (MP Anion Correction)
|
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)