Final Magnetic Moment8.997 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.008 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.129 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. |
Density5.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrSnSbO6 + CrSbO4 |
Band Gap0.398 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 100.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 233.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 326.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 326.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 116.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 326.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 100.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 130.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 291.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 261.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 116.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 262.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 65.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 326.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 195.8 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 195.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 201.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 175.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 65.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 326.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 326.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 291.7 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 195.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 175.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 291.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 291.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 262.7 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 201.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 326.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 233.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 326.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 175.0 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 133.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 291.7 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 291.7 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 262.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 130.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 291.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 130.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 65.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 175.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 262.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 261.0 |
C (mp-66) | <1 1 0> | <1 0 0> | 291.7 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 100.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 130.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 326.3 |
LaF3 (mp-905) | <1 0 1> | <0 1 0> | 201.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 261.0 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 261.0 |
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 |
---|---|---|---|
Ti5Mn3O16 (mp-776807) | 0.2172 | 0.095 | 3 |
Fe5Co3O16 (mp-771671) | 0.2041 | 0.169 | 3 |
Fe3Co5O16 (mp-771657) | 0.2392 | 0.117 | 3 |
NbV3O8 (mp-771572) | 0.2397 | 0.101 | 3 |
Mn5Sb3O16 (mp-771391) | 0.2108 | 0.096 | 3 |
Cr3Fe2Sb3O16 (mp-775288) | 0.1944 | 0.115 | 4 |
Mn3Co3(CuO8)2 (mp-770859) | 0.1928 | 0.073 | 4 |
Ti2Mn3Fe3O16 (mp-770792) | 0.1838 | 0.112 | 4 |
Mn2Co3Te3O16 (mp-769913) | 0.1907 | 0.119 | 4 |
Mn3Fe2Sb3O16 (mp-771758) | 0.1974 | 0.099 | 4 |
TiO2 (mp-775938) | 0.3725 | 0.039 | 2 |
MnO2 (mp-773240) | 0.3537 | 0.028 | 2 |
VO2 (mp-715553) | 0.2689 | 0.070 | 2 |
TiO2 (mp-756587) | 0.3339 | 0.111 | 2 |
CoO2 (mp-769849) | 0.3466 | 0.049 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Sn_d Sb O |
Final Energy/Atom-6.6282 eV |
Corrected Energy-176.3517 eV
-176.3517 eV = -159.0761 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.0390 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)