Final Magnetic Moment0.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.294 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.162 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. |
Density1.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH9C6N11 + H3N + CrN + C |
Band Gap0.405 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <1 0 0> | 253.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 126.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 126.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 111.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 253.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 111.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 126.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 126.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 126.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 126.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 253.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 126.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 126.6 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 253.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 111.0 |
WSe2 (mp-1821) | <1 1 0> | <1 0 1> | 168.4 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 126.6 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 111.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 253.2 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 126.6 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 111.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 126.6 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 111.0 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 126.6 |
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 |
---|---|---|---|
Al(HO)3 (mp-27540) | 0.6740 | 0.017 | 3 |
Al(HO)3 (mp-626502) | 0.6695 | 0.025 | 3 |
Al(HO)3 (mp-626435) | 0.6462 | 0.021 | 3 |
Al(HO)3 (mp-625774) | 0.6734 | 0.038 | 3 |
Al(HO)3 (mp-626496) | 0.6551 | 0.024 | 3 |
PH3NF5 (mp-722832) | 0.6144 | 0.000 | 4 |
NiH18(I5N3)2 (mp-781828) | 0.6177 | 0.047 | 4 |
SiH6(NF2)2 (mp-643277) | 0.5894 | 0.000 | 4 |
H9OsN7Cl2 (mp-706624) | 0.5510 | 0.305 | 4 |
CoH9(CN2)3 (mp-24037) | 0.1934 | 0.070 | 4 |
NiH12C2(SN3)2 (mp-23975) | 0.3854 | 0.104 | 5 |
MnCoH18(CN2)6 (mp-510728) | 0.1689 | 0.108 | 5 |
CrCoH18(CN2)6 (mp-24376) | 0.1511 | 0.111 | 5 |
FeCoH18(CN2)6 (mp-505732) | 0.1553 | 0.096 | 5 |
V2NiH24(N4O5)2 (mp-566146) | 0.5635 | 0.383 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv H C N |
Final Energy/Atom-6.3048 eV |
Corrected Energy-239.5817 eV
-239.5817 eV = -239.5817 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)