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-1.279 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density1.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH13S2N3O8 |
Band Gap5.125 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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 122.0 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 202.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 101.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 239.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 277.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 305.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 244.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 277.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 92.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 277.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 239.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 101.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 244.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 119.5 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 101.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 277.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 277.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 277.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 122.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 61.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 122.0 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 277.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 244.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 183.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 305.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 277.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 277.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 244.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 239.1 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 305.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 183.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 183.0 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 101.2 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 61.0 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 122.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 277.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 277.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 183.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 305.0 |
C (mp-66) | <1 1 1> | <1 0 0> | 183.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 305.0 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 244.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 92.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 244.0 |
PbS (mp-21276) | <1 1 0> | <1 0 -1> | 101.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 244.0 |
InP (mp-20351) | <1 1 0> | <1 0 -1> | 101.2 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 92.4 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 277.3 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 277.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al2Hg3Cl8 (mp-27346) | 0.6455 | 0.000 | 3 |
H2SO4 (mp-625474) | 0.7230 | 0.056 | 3 |
AlPI8 (mp-568423) | 0.7261 | 0.000 | 3 |
S3(NO7)2 (mp-540798) | 0.7154 | 0.000 | 3 |
HClO4 (mp-706301) | 0.7143 | 0.019 | 3 |
H13Se2N3O8 (mp-707274) | 0.5105 | 0.150 | 4 |
HS2IO8 (mp-765597) | 0.6242 | 0.000 | 4 |
H4NOF (mp-706053) | 0.6547 | 0.227 | 4 |
H13Se2N3O8 (mp-697645) | 0.5418 | 0.149 | 4 |
H3SNO3 (mp-757595) | 0.6129 | 0.078 | 4 |
ZnH6C2(NCl2)2 (mp-698419) | 0.7078 | 0.754 | 5 |
AgBH2OF4 (mp-24058) | 0.7265 | 0.000 | 5 |
PH5NO3F (mp-759962) | 0.6915 | 0.000 | 5 |
H8CN2(ClO5)2 (mp-560730) | 0.6943 | 0.540 | 5 |
PH5NO3F (mp-24712) | 0.7148 | 0.003 | 5 |
ZnP2H15C4NO8 (mp-849786) | 0.5676 | 0.066 | 6 |
AlH14C4NOF4 (mp-572874) | 0.7372 | 0.180 | 6 |
SnPH5NO4F (mp-698068) | 0.7076 | 0.006 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H S N O |
Final Energy/Atom-5.3897 eV |
Corrected Energy-294.1566 eV
-294.1566 eV = -280.2662 eV (uncorrected energy) - 13.8905 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)