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 OrderingFiM |
Formation Energy / Atom-2.335 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density5.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2O3 |
Band Gap2.344 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <0 0 1> | <1 0 0> | 193.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 135.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 298.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 244.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 135.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 81.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 193.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 270.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 244.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 337.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 269.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 231.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 112.5 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 138.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 244.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 81.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 330.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 112.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 135.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 112.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 244.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 325.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 154.8 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 236.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 112.5 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 138.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 154.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 181.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 154.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 244.4 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 231.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 112.5 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 323.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 269.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 215.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 187.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 262.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 150.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 150.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 217.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 150.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 135.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 283.7 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 112.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 53.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 187.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 215.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 190.1 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 215.5 |
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 |
---|---|---|---|
YbSmO3 (mp-752596) | 0.2383 | 0.147 | 3 |
Gd3YO6 (mp-752434) | 0.3360 | 0.022 | 3 |
SmYO3 (mp-755685) | 0.2741 | 0.064 | 3 |
Zr2N2O (mp-776239) | 0.3337 | 0.099 | 3 |
NaCdF3 (mp-4360) | 0.3311 | 0.000 | 3 |
Mg2VWO6 (mvc-5881) | 0.3689 | 0.023 | 4 |
Mg2MoWO6 (mvc-5910) | 0.4173 | 0.033 | 4 |
Mg2TiWO6 (mvc-5939) | 0.3972 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.4241 | 0.672 | 4 |
InNi2SbO6 (mp-1078367) | 0.3831 | 0.000 | 4 |
Fe2O3 (mp-542309) | 0.1476 | 0.131 | 2 |
Rh2O3 (mp-1716) | 0.0947 | 0.026 | 2 |
Al2O3 (mp-1938) | 0.1551 | 0.093 | 2 |
Rh2S3 (mp-17173) | 0.0441 | 0.000 | 2 |
Ca3N2 (mp-568293) | 0.1645 | 0.032 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5818 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6968 | 0.080 | 5 |
Li4MnV2WO12 (mp-773239) | 0.7184 | 0.089 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6550 | 0.056 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.6952 | 0.104 | 5 |
Explore more synthesis descriptions for materials of composition Cr2O3.
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-7.9381 eV |
Corrected Energy-183.2936 eV
-183.2936 eV = -158.7622 eV (uncorrected energy) - 16.1040 eV (MP Advanced Correction) - 8.4275 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)