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 OrderingNon-magnetic |
Formation Energy / Atom-1.523 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. |
Density2.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToO2 + Cr5O12 |
Band Gap2.342 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 -1> | 212.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 77.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 232.9 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 270.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 310.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 222.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 232.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 310.6 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 212.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 324.4 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 212.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 270.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 278.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 162.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 115.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 162.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 310.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 270.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 278.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 222.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 232.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 162.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 162.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 310.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 270.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 324.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 270.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 216.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 310.6 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 180.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 230.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 165.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 222.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 216.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 222.9 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 216.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 324.4 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 212.1 |
BN (mp-984) | <1 1 0> | <1 1 0> | 310.6 |
BN (mp-984) | <1 1 1> | <0 1 0> | 167.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 278.7 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 270.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 270.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 310.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 162.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 162.2 |
Al (mp-134) | <1 1 1> | <1 1 0> | 310.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 222.9 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 180.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 162.2 |
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 |
---|---|---|---|
K3Cr4PO16 (mp-683600) | 0.6854 | 0.021 | 4 |
RePbClO4 (mp-560625) | 0.7254 | 0.010 | 4 |
Sn3PO4F3 (mp-546757) | 0.5871 | 0.000 | 4 |
BeP2(HO)4 (mp-695815) | 0.6741 | 0.024 | 4 |
TbKCr2O8 (mp-565377) | 0.7212 | 0.000 | 4 |
V2O5 (mp-776344) | 0.6265 | 0.013 | 2 |
CrO3 (mp-779941) | 0.5440 | 0.064 | 2 |
EuSO4 (mp-616175) | 0.5537 | 0.000 | 3 |
AgBrO4 (mp-755991) | 0.5715 | 0.142 | 3 |
ReHgO4 (mp-616597) | 0.4602 | 0.000 | 3 |
KVO3 (mp-18815) | 0.5013 | 0.000 | 3 |
Si2H6O (mp-27949) | 0.4448 | 0.042 | 3 |
RbSbS(O2F)2 (mp-554732) | 0.6886 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points20 |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv O |
Final Energy/Atom-6.6043 eV |
Corrected Energy-122.1478 eV
-122.1478 eV = -105.6683 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 8.0520 eV (MP Advanced 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)