Final Magnetic Moment2.891 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-2.201 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density6.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa3Bi2RuO9 + BaRuO3 |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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> | 126.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 357.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 227.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 227.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 227.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 97.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 227.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 227.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 130.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 292.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 260.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 227.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 162.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 162.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 260.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 227.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 292.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 252.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 292.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 292.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 227.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 32.5 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 97.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 252.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 357.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 357.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 227.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 162.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 260.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 227.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 162.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 97.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 292.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 32.5 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 162.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 97.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 292.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 227.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 32.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 357.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 260.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 260.3 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 292.8 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 130.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 162.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 130.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 252.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 292.8 |
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 |
---|---|---|---|
SrCrO3 (mp-781082) | 0.6008 | 0.065 | 3 |
SrTiO3 (mp-776018) | 0.6069 | 0.039 | 3 |
La5Ti4O15 (mp-28801) | 0.5884 | 0.065 | 3 |
BaTiO3 (mp-558125) | 0.4555 | 0.003 | 3 |
BaVO3 (mp-19150) | 0.5834 | 0.075 | 3 |
Ba3CaRu2O9 (mp-6443) | 0.4646 | 0.000 | 4 |
Ba3CuRu2O9 (mp-22472) | 0.4828 | 0.000 | 4 |
Ba3YIr2O9 (mp-540739) | 0.4700 | 0.075 | 4 |
Cs2NaTiF6 (mp-562050) | 0.4695 | 0.000 | 4 |
Ba3CuRu2O9 (mp-562706) | 0.4649 | 0.000 | 4 |
KNaMo(OF2)2 (mp-975958) | 0.6586 | 0.032 | 5 |
Na3Sr7Ta3Ti7O30 (mp-40519) | 0.6674 | 0.008 | 5 |
Sr2Ca2Fe(CoO4)3 (mp-1099605) | 0.6352 | 0.065 | 5 |
Cs4KLiGa2F12 (mp-15079) | 0.6535 | 0.000 | 5 |
Cs4KLiFe2F12 (mp-561000) | 0.6205 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Bi Ru_pv O |
Final Energy/Atom-6.4488 eV |
Corrected Energy-274.8062 eV
-274.8062 eV = -257.9512 eV (uncorrected energy) - 16.8550 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)