Final Magnetic Moment0.142 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.717 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.346 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 208.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 238.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 238.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 208.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 119.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 89.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 358.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 238.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 208.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 268.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 208.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 238.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 238.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 149.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 119.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 238.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 238.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 328.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 208.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 358.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 149.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 208.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 208.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 268.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 173.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 119.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 29.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 119.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 89.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 268.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 208.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 268.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 89.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 268.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 149.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 119.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 29.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 328.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 268.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 358.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 298.3 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 238.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 208.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 89.5 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 119.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 89.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 179.0 |
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 |
---|---|---|---|
Ba8V7O22 (mp-557098) | 0.6977 | 0.024 | 3 |
Ba5Co5O14 (mp-24896) | 0.5877 | 0.036 | 3 |
Ba5V5O14 (mp-19088) | 0.6248 | 0.041 | 3 |
Ba8V7O22 (mp-618958) | 0.7027 | 0.024 | 3 |
Ba7Ca2Mn5O20 (mp-687011) | 0.3552 | 0.000 | 4 |
Ba6Nd2Ti4O17 (mp-16662) | 0.4698 | 0.027 | 4 |
Ba6Y2Ti4O17 (mp-16663) | 0.4491 | 0.000 | 4 |
Ba6Na2Mn2Ru2O17 (mp-561784) | 0.2062 | 0.000 | 5 |
Ba6Na2As2Ru2O17 (mp-554687) | 0.2301 | 0.000 | 5 |
Ba6Na2Cr2Ru2O17 (mp-565759) | 0.2277 | 0.000 | 5 |
Ba6Na2V2Ru2O17 (mp-19501) | 0.2415 | 0.000 | 5 |
Ba6Na2Mn2Ru2O17 (mp-698066) | 0.2074 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Na_pv P Ru_pv O |
Final Energy/Atom-6.7062 eV |
Corrected Energy-412.8347 eV
-412.8347 eV = -388.9569 eV (uncorrected energy) - 23.8779 eV (MP Anion 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)