Final Magnetic Moment0.031 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-0.564 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.257 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. |
Density1.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPH6NO4 + CS14 + H4C + C |
Band Gap4.473 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 247.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.6 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 145.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 182.9 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 145.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 247.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 247.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 165.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 165.1 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 247.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 82.6 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 182.9 |
CdTe (mp-406) | <1 1 1> | <1 0 -1> | 149.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 165.1 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 149.4 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 247.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 82.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 165.1 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 182.9 |
InSb (mp-20012) | <1 1 1> | <1 0 -1> | 149.4 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 165.1 |
SiC (mp-11714) | <0 0 1> | <1 0 -1> | 149.4 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 165.1 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 165.1 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 145.1 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 1> | 161.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 145.1 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 182.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 145.1 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 182.9 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 165.1 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 1> | 182.9 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 247.7 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 165.1 |
Fe2O3 (mp-24972) | <1 1 1> | <0 0 1> | 247.7 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 165.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PH4N3 (mp-28892) | 0.7227 | 0.000 | 3 |
B4PF9 (mp-27426) | 0.5893 | 0.226 | 3 |
Si3H9N (mp-24026) | 0.6348 | 0.026 | 3 |
H4N2O3 (mp-707104) | 0.6858 | 0.170 | 3 |
PCF3 (mp-556383) | 0.7074 | 0.597 | 3 |
H14C5(SN)2 (mp-557333) | 0.4035 | 0.102 | 4 |
HgC2O2F3 (mp-558982) | 0.4323 | 0.127 | 4 |
H8C3SN2 (mp-600371) | 0.5114 | 0.095 | 4 |
H8C3SeN2 (mp-600366) | 0.4971 | 0.115 | 4 |
H9C2(NO)3 (mp-583606) | 0.4473 | 0.418 | 4 |
C2F (mp-683965) | 0.7135 | 0.243 | 2 |
HC (mp-995197) | 0.7108 | 0.109 | 2 |
C7F3 (mp-645316) | 0.7448 | 0.259 | 2 |
CF2 (mp-559432) | 0.6106 | 0.245 | 2 |
C37F21 (mp-555948) | 0.6609 | 0.233 | 2 |
PH18C6N3O (mp-777777) | 0.5156 | 0.124 | 5 |
SbH12C4NF4 (mp-600218) | 0.5057 | 0.167 | 5 |
C3ICl(OF3)2 (mp-554739) | 0.3612 | 0.197 | 5 |
H6CSBrN3 (mp-703380) | 0.4874 | 0.141 | 5 |
CuSi2H18C9O2 (mp-698318) | 0.4327 | 0.219 | 5 |
Si3PH27C9BrN2 (mp-567146) | 0.4166 | 0.115 | 6 |
HC2S2N(O2F3)2 (mp-707466) | 0.5327 | 0.218 | 6 |
AgH8C5S2O2F3 (mp-559423) | 0.4864 | 0.239 | 6 |
P2H6C4N2Cl2O (mp-557379) | 0.4494 | 0.307 | 6 |
AgH8C7S2O2F7 (mp-605676) | 0.5140 | 0.257 | 6 |
H16AuC6S2N4ClO4 (mp-705526) | 0.6336 | 0.382 | 7 |
SiPH18C6INCl (mp-738707) | 0.7413 | 0.083 | 7 |
PH9C3S2NClO4 (mp-559704) | 0.2814 | 0.339 | 7 |
PH6C2S2N(ClO2)2 (mp-555563) | 0.3184 | 0.343 | 7 |
MnP2H36C12N6(ClO)2 (mp-743961) | 0.4047 | 0.160 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H C S N O |
Final Energy/Atom-5.3802 eV |
Corrected Energy-662.1657 eV
-662.1657 eV = -645.6213 eV (uncorrected energy) - 16.5443 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)