Final Magnetic Moment28.749 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-2.511 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.225 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. |
Density6.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaCoO3 + BaCoO3 + La2MnCoO6 |
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 MauguinP2/m [10] |
Hall-P 2y |
Point Group2/m |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 205.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 273.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 170.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 153.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 306.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 153.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 156.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 171.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 342.2 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 170.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 171.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 239.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 306.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 136.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 167.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 306.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 152.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 205.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 229.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 239.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 306.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 342.2 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 229.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 273.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 306.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 306.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 307.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 136.9 |
YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 170.7 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 307.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 239.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 273.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 273.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 153.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 307.9 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 102.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 76.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 68.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 239.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 136.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 342.2 |
BN (mp-984) | <1 1 0> | <1 0 1> | 306.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 239.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 102.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 307.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 307.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 342.2 |
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 |
---|---|---|---|
Na17(WO3)19 (mp-706847) | 0.4079 | 0.000 | 3 |
Li17(WO3)19 (mp-705832) | 0.3852 | 0.132 | 3 |
Ba8Bi10O27 (mp-761784) | 0.2962 | 0.082 | 3 |
Na3(WO3)4 (mp-761808) | 0.3476 | 0.052 | 3 |
K7(Bi3O8)3 (mp-757202) | 0.3915 | 0.069 | 3 |
Ca3Fe2(WO6)2 (mvc-10931) | 0.3830 | 0.089 | 4 |
Sr9LaTi10O30 (mp-695042) | 0.3679 | 0.000 | 4 |
Ba32Sb7Pb25O96 (mp-686499) | 0.3518 | 0.000 | 4 |
Ba3Nb2CoO9 (mp-561599) | 0.4091 | 0.002 | 4 |
SrTaNO2 (mp-754505) | 0.3404 | 0.013 | 4 |
Mn4N (mp-637576) | 0.5843 | 1.992 | 2 |
Fe2O3 (mp-1068212) | 0.5762 | 0.860 | 2 |
Fe4P (mp-20885) | 0.5868 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.5879 | 1.732 | 2 |
Ni4N (mp-1094090) | 0.5879 | 0.067 | 2 |
Ba9La3Mg5Nb7O36 (mp-695214) | 0.2481 | 0.055 | 5 |
Ba2La3Ti2Cr3O15 (mp-705476) | 0.2925 | 0.041 | 5 |
Na3Sr7Ta3Ti7O30 (mp-40519) | 0.2546 | 0.008 | 5 |
Na3Ca7Ti7Nb3O30 (mp-695506) | 0.2717 | 0.065 | 5 |
Ba3La7Mn(Co3O10)3 (mp-704461) | 0.1744 | 0.147 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.4761 | 0.065 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Ba_sv La Mn_pv Co O |
Final Energy/Atom-7.0008 eV |
Corrected Energy-387.0914 eV
Uncorrected energy = -350.0414 eV
Composition-based energy adjustment (-0.687 eV/atom x 30.0 atoms) = -20.6100 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Composition-based energy adjustment (-1.638 eV/atom x 8.0 atoms) = -13.1040 eV
Corrected energy = -387.0914 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)