Final Magnetic Moment0.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-3.044 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density6.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa3Nb2CoO9 |
Band Gap1.699 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 MauguinC2/m [12] |
Hall-C 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 206.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 123.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 164.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 294.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 220.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 329.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 177.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 295.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 211.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 123.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 140.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 164.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 329.8 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 211.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 329.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 164.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 140.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 288.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 70.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 220.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 288.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 140.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 123.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 294.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 247.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 206.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 295.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 70.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 59.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 220.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 220.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 288.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 177.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 206.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 206.1 |
BN (mp-984) | <0 0 1> | <0 1 1> | 283.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 288.6 |
BN (mp-984) | <1 0 1> | <0 1 1> | 283.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 236.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 247.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 288.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 329.8 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 70.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 295.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 177.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 206.1 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 73.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 59.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 164.9 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 70.3 |
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 |
---|---|---|---|
KCuF3 (mp-1079287) | 0.2339 | 0.000 | 3 |
CsAgF3 (mp-561920) | 0.2511 | 0.000 | 3 |
KCrF3 (mp-560547) | 0.2586 | 0.005 | 3 |
KCuF3 (mp-1080828) | 0.2289 | 0.002 | 3 |
KCuF3 (mp-669347) | 0.2285 | 0.000 | 3 |
Ba32Sb7Pb25O96 (mp-686499) | 0.3029 | 0.000 | 4 |
Ba2CoMoO6 (mp-561894) | 0.3441 | 0.009 | 4 |
Ba3Ta2CdO9 (mp-554669) | 0.3820 | 0.000 | 4 |
Sr2CoMoO6 (mp-560723) | 0.3101 | 0.028 | 4 |
Sr2MnSbO6 (mp-557296) | 0.2949 | 0.020 | 4 |
Mn4N (mp-637576) | 0.5603 | 1.987 | 2 |
Fe2O3 (mp-1068212) | 0.5619 | 0.860 | 2 |
Fe4P (mp-20885) | 0.5709 | 0.695 | 2 |
Ni4O (mp-1094082) | 0.5717 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.5717 | 0.067 | 2 |
Sr2Ca2Fe(CoO4)3 (mp-1099605) | 0.2619 | 0.065 | 5 |
Ba3Sr5Co4(CuO6)4 (mp-1075989) | 0.2878 | 0.078 | 5 |
Sr5Ca3Fe2(CoO4)6 (mp-1076260) | 0.2610 | 0.064 | 5 |
Ba2Sr6Co5(CuO8)3 (mp-1076429) | 0.2262 | 0.067 | 5 |
Sr4Ca4Fe3Co5O24 (mp-1076674) | 0.2588 | 0.060 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.5443 | 0.065 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ba_sv Nb_pv Co O |
Final Energy/Atom-7.6713 eV |
Corrected Energy-246.5267 eV
-246.5267 eV = -230.1375 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 3.7480 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)