Final Magnetic Moment4.680 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-1.634 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.130 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. |
Density5.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrCoO4 + CoO2 + CrSbO4 |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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 0 1> | 347.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 260.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 173.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 122.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 242.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 290.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 302.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 202.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 231.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 231.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.8 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 290.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 319.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 86.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 159.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 231.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 318.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 231.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 144.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 318.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 144.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 318.6 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 302.7 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 183.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 202.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 231.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 202.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 86.9 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 122.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 202.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 347.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 29.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 115.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 318.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 86.9 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 213.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 86.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 265.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 202.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 260.6 |
BN (mp-984) | <1 1 1> | <1 0 1> | 306.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 202.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 306.1 |
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 |
---|---|---|---|
MnCr3O8 (mp-764180) | 0.1912 | 0.091 | 3 |
Mn3Cr5O16 (mp-773259) | 0.1989 | 0.077 | 3 |
Cr3SbO8 (mp-773170) | 0.1966 | 0.114 | 3 |
Mn3NbO8 (mp-771989) | 0.1789 | 0.088 | 3 |
Co3SbO8 (mp-761540) | 0.1868 | 0.098 | 3 |
Mn3Fe3(SbO8)2 (mp-775891) | 0.1381 | 0.090 | 4 |
Ti3Cr3(SbO8)2 (mp-770891) | 0.1528 | 0.210 | 4 |
Ti3Mn3(SbO8)2 (mp-763292) | 0.1524 | 0.084 | 4 |
Mn3Ni3(TeO8)2 (mp-771860) | 0.1191 | 0.077 | 4 |
V3Cr3(SbO8)2 (mp-776725) | 0.1428 | 0.118 | 4 |
CrO2 (mvc-12040) | 0.3286 | 0.121 | 2 |
MnO2 (mp-773240) | 0.3218 | 0.030 | 2 |
VO2 (mp-715553) | 0.2017 | 0.072 | 2 |
TiO2 (mp-756587) | 0.2702 | 0.112 | 2 |
CoO2 (mp-769849) | 0.3172 | 0.068 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Cr_pv Co Sb O |
Final Energy/Atom-6.4179 eV |
Corrected Energy-176.9262 eV
-176.9262 eV = -154.0286 eV (uncorrected energy) - 11.6610 eV (MP Advanced Correction) - 11.2366 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)