Final Magnetic Moment30.408 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-2.395 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.165 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. |
Density6.72 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 216.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 313.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 156.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 108.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 313.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 216.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 313.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 188.0 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 156.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 282.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 112.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 250.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 156.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 108.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 250.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 344.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 282.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 156.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 225.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 31.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 112.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 313.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 219.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 108.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 219.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 282.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 156.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 250.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 250.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 156.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 250.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 219.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 156.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 156.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 156.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 156.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 112.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 94.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 219.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 313.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 31.3 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 282.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 225.1 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 225.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsAgF3 (mp-561920) | 0.4328 | 0.000 | 3 |
KCrF3 (mp-560547) | 0.3518 | 0.005 | 3 |
CaSiO3 (mp-3382) | 0.4264 | 0.244 | 3 |
MnNF3 (mp-1078939) | 0.4096 | 1.042 | 3 |
SrHfO3 (mp-13108) | 0.4175 | 0.033 | 3 |
Ba3Nb2CoO9 (mp-561599) | 0.3977 | 0.002 | 4 |
Ba2CoMoO6 (mp-561894) | 0.3401 | 0.009 | 4 |
Sr2CoMoO6 (mp-560723) | 0.3834 | 0.028 | 4 |
BaPrMn2O6 (mp-19274) | 0.4009 | 0.026 | 4 |
Sr2MnSbO6 (mp-557296) | 0.3949 | 0.020 | 4 |
Fe2O3 (mp-1068212) | 0.6691 | 0.860 | 2 |
Nd2O3 (mp-33029) | 0.6816 | 0.929 | 2 |
Fe4P (mp-20885) | 0.6799 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.6816 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.6816 | 0.067 | 2 |
NaLaMgWO6 (mp-566983) | 0.3725 | 0.027 | 5 |
Sr2Ca2Fe(CoO4)3 (mp-1099605) | 0.3739 | 0.233 | 5 |
Sr5Ca3Fe2(CoO4)6 (mp-1076260) | 0.3748 | 0.228 | 5 |
Ba2Sr6Co5(CuO8)3 (mp-1076429) | 0.3504 | 0.175 | 5 |
Ba3La7Mn(Co3O10)3 (mp-704461) | 0.3644 | 0.147 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.2955 | 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-6.7804 eV |
Corrected Energy-378.6356 eV
-378.6356 eV = -339.0201 eV (uncorrected energy) - 21.0687 eV (MP Anion Correction) - 18.5469 eV (MP Advanced Correction)
|
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)