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-0.765 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.233 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. |
Density2.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCF4 + C |
Band Gap2.018 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 153.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 265.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 124.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 175.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 175.5 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 265.2 |
C (mp-48) | <1 0 1> | <1 -1 0> | 199.5 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 175.5 |
MgF2 (mp-1249) | <1 1 0> | <1 1 1> | 164.2 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 265.2 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 133.1 |
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 |
---|---|---|---|
C68OF20 (mp-645279) | 0.5868 | 0.309 | 3 |
B4PF9 (mp-27426) | 0.6758 | 0.226 | 3 |
Ag2HgI4 (mp-37163) | 0.6854 | 0.102 | 3 |
H4N2O3 (mp-707104) | 0.7120 | 0.170 | 3 |
Mg4N6O19 (mp-779162) | 0.7280 | 0.091 | 3 |
Be2BHO4 (mp-23883) | 0.6422 | 0.000 | 4 |
H8C3N2O (mp-559139) | 0.6589 | 0.093 | 4 |
LiHCO2 (mp-738714) | 0.5954 | 0.095 | 4 |
HgC2O2F3 (mp-558982) | 0.6564 | 0.127 | 4 |
SiH17C11N (mp-571097) | 0.5591 | 0.101 | 4 |
C2F (mp-683965) | 0.2221 | 0.243 | 2 |
C7F3 (mp-645316) | 0.2355 | 0.259 | 2 |
C10F3 (mp-647169) | 0.3883 | 0.322 | 2 |
C17F5 (mp-644802) | 0.4189 | 0.299 | 2 |
C13Cl3 (mp-646059) | 0.5425 | 0.235 | 2 |
BH6CN3F4 (mp-862539) | 0.6642 | 0.000 | 5 |
ReH6CN3O4 (mp-974606) | 0.6165 | 0.012 | 5 |
C3ICl(OF3)2 (mp-554739) | 0.6429 | 0.197 | 5 |
H6CSBrN3 (mp-703380) | 0.6104 | 0.141 | 5 |
CuSi2H18C9O2 (mp-698318) | 0.6602 | 0.219 | 5 |
ZnPH7C2N4O5 (mp-699466) | 0.5504 | 0.017 | 6 |
Li2H12C3SN6O7 (mp-722272) | 0.5153 | 0.000 | 6 |
P2H6C4N2Cl2O (mp-557379) | 0.5309 | 0.307 | 6 |
ZnH12C2S2(N3O4)2 (mp-696851) | 0.6440 | 0.018 | 6 |
P2H6C5N2Cl4O (mp-605047) | 0.6457 | 0.401 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.6831 | 0.403 | 7 |
H16AuC6S2N4ClO4 (mp-705526) | 0.6584 | 0.380 | 7 |
PH9C3S2NClO4 (mp-559704) | 0.6110 | 0.339 | 7 |
PH6C2S2N(ClO2)2 (mp-555563) | 0.6449 | 0.343 | 7 |
MnP2H36C12N6(ClO)2 (mp-743961) | 0.6660 | 0.160 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C F |
Final Energy/Atom-7.1656 eV |
Corrected Energy-831.2052 eV
-831.2052 eV = -831.2052 eV (uncorrected energy)
|
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)