Final Magnetic Moment3.007 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-3.386 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density5.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa2Ti2O7 + LiCrO2 |
Band Gap2.261 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 91.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 212.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 152.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 273.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 130.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 334.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 273.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 152.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 152.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 212.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 273.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 243.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 152.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 152.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 365.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 121.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 243.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 130.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 91.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 273.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 273.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 334.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 182.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 91.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 128.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 273.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 152.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 128.2 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 131.8 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 152.1 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 304.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 91.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 273.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 334.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 260.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 243.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 243.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 152.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 243.3 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 243.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 152.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 182.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 334.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 212.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 91.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 273.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 152.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 273.7 |
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 |
---|---|---|---|
Ca3Cr2O7 (mvc-3681) | 0.4423 | 0.041 | 3 |
Ca3Mn2O7 (mp-19042) | 0.4292 | 0.017 | 3 |
Ca3Mn2O7 (mvc-11576) | 0.4426 | 0.017 | 3 |
Ca4Mn3O10 (mp-565885) | 0.4391 | 0.022 | 3 |
Ca4Mn3O10 (mp-622174) | 0.4414 | 0.022 | 3 |
PrMg(CoO3)2 (mvc-9403) | 0.4033 | 0.168 | 4 |
PrZnCr2O6 (mvc-9657) | 0.4368 | 0.147 | 4 |
PrZn(FeO3)2 (mvc-9661) | 0.4524 | 0.103 | 4 |
LaMgCr2O6 (mvc-9858) | 0.4351 | 0.143 | 4 |
LaZnCr2O6 (mvc-9878) | 0.4203 | 0.169 | 4 |
Pb3O4 (mp-636813) | 0.7140 | 0.038 | 2 |
Ca5La7Mn7Ru5O36 (mp-743863) | 0.4174 | 0.442 | 5 |
Na3Ca7Ta3Ti7O30 (mp-694044) | 0.4224 | 0.010 | 5 |
Ca16Zr9Ta7N7O41 (mp-677269) | 0.4205 | 0.046 | 5 |
LaMgVCrO6 (mvc-9838) | 0.4265 | 0.121 | 5 |
LaVZnCrO6 (mvc-9860) | 0.4202 | 0.247 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv La Ti_pv Cr_pv O |
Final Energy/Atom-8.2810 eV |
Corrected Energy-529.5907 eV
Uncorrected energy = -496.8627 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -529.5907 eV
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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)