Final Magnetic Moment0.145 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-1.674 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.388 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. |
Density3.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrO2 |
Band Gap0.000 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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 214.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 275.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 214.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 275.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 336.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 336.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 91.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 275.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 275.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 153.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 153.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 214.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 272.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 214.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 272.1 |
BN (mp-984) | <1 1 1> | <1 0 1> | 272.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 147.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 256.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 275.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 367.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 91.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 256.1 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 122.4 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 181.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 275.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 153.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 256.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 170.8 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 170.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 336.7 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 181.4 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 181.4 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 147.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 275.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 244.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 214.3 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 214.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 214.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 170.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 122.4 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 214.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 244.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.3 |
Si (mp-149) | <1 1 1> | <0 0 1> | 214.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 244.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 367.3 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe7O3F13 (mp-774072) | 0.6250 | 0.150 | 3 |
V3CoO8 (mp-861494) | 0.6317 | 0.177 | 3 |
LiMn16O32 (mp-705574) | 0.5790 | 0.108 | 3 |
Li2Mn15O32 (mp-34891) | 0.5434 | 0.098 | 3 |
Li2Mn15O32 (mp-698551) | 0.5386 | 0.098 | 3 |
Zn3Cu10(TeO6)6 (mvc-15145) | 0.6596 | 0.063 | 4 |
VO2 (mvc-5548) | 0.2092 | 0.134 | 2 |
SnO2 (mvc-5236) | 0.3154 | 0.257 | 2 |
WO2 (mvc-5928) | 0.2950 | 0.287 | 2 |
TiO2 (mvc-5171) | 0.2018 | 0.171 | 2 |
CrO2 (mvc-10090) | 0.2988 | 0.184 | 2 |
Explore more synthesis descriptions for materials of composition CrO2.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv O |
Final Energy/Atom-7.0515 eV |
Corrected Energy-294.8632 eV
-294.8632 eV = -253.8523 eV (uncorrected energy) - 24.1560 eV (MP Advanced Correction) - 16.8550 eV (MP Anion Correction)
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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)