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-1.604 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.176 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. |
Density2.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4OF2 + H6OF4 + CO2 + AsF3 + C |
Band Gap5.248 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) | <0 0 1> | <0 1 1> | 274.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 318.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 262.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 191.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 149.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 318.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 196.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 318.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 196.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 328.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 196.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 318.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 328.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 255.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 255.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 262.6 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 149.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 140.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 255.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 140.0 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 149.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 318.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 255.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 140.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 196.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 318.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 131.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 196.9 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 65.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 140.0 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 196.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 191.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 149.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 196.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 131.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 255.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 196.9 |
C (mp-66) | <1 1 0> | <0 1 0> | 127.5 |
C (mp-66) | <1 1 1> | <0 1 0> | 318.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 131.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 318.8 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 255.1 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 318.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 196.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 328.2 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 255.1 |
GaP (mp-2490) | <1 0 0> | <1 0 -1> | 149.0 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 131.3 |
GaP (mp-2490) | <1 1 1> | <0 1 0> | 318.8 |
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 |
---|---|---|---|
As3(HO2)5 (mp-27404) | 0.7310 | 0.000 | 3 |
NiB6(H8O9)2 (mp-743612) | 0.7240 | 0.032 | 4 |
AlH18(NO6)3 (mp-707784) | 0.7305 | 0.002 | 4 |
ZnAs4(HO2)8 (mp-695793) | 0.7255 | 0.104 | 4 |
TeP4H26(NO5)4 (mp-722988) | 0.6802 | 0.034 | 5 |
FeH44C12(N5O8)2 (mp-566863) | 0.6582 | 0.250 | 5 |
NiP2H24(C2O7)2 (mp-566493) | 0.6823 | 0.096 | 5 |
NiH14C10(N4O)2 (mp-743916) | 0.6094 | 0.250 | 5 |
CoH14C10(N4O)2 (mp-743913) | 0.5773 | 0.212 | 5 |
MgP2H20C4(N2O3)4 (mp-504807) | 0.6998 | 0.025 | 6 |
CaH20C4S4(NO6)2 (mp-24272) | 0.7111 | 0.177 | 6 |
CdH20C4S4(NO6)2 (mp-24273) | 0.7298 | 0.201 | 6 |
ZnHg2H14C4N6O13 (mp-540575) | 0.7041 | 0.312 | 6 |
GaH20C2S2NO14 (mp-556589) | 0.6885 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As H C O F |
Final Energy/Atom-5.1240 eV |
Corrected Energy-333.5569 eV
-333.5569 eV = -327.9386 eV (uncorrected energy) - 5.6183 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)