Final Magnetic Moment6.001 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-2.487 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. |
Density5.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 216.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 216.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 216.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 216.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 216.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 278.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 185.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 216.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 247.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 340.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 92.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 278.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 267.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 216.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 247.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 247.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 154.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 216.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 278.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 154.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 267.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 267.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 123.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 216.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 216.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 278.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 278.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 216.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 340.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 92.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 247.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 340.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 340.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 278.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 216.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 92.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 123.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 92.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 123.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 30.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 216.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 154.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 340.0 |
C (mp-66) | <1 0 0> | <1 1 0> | 154.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 216.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrCrO3 (mp-781082) | 0.4160 | 0.065 | 3 |
BaTiO3 (mp-5933) | 0.4179 | 0.008 | 3 |
SrCrO3 (mp-761337) | 0.3973 | 0.058 | 3 |
RbZnF3 (mp-4975) | 0.4237 | 0.000 | 3 |
SrTiO3 (mp-776018) | 0.4002 | 0.039 | 3 |
Ba3ErMn2O9 (mp-619984) | 0.2350 | 0.000 | 4 |
Ba3CaRu2O9 (mp-541485) | 0.2310 | 0.000 | 4 |
Ba3ErMn2O9 (mp-566430) | 0.2273 | 0.000 | 4 |
Ba2NiTeO6 (mp-19011) | 0.2950 | 0.000 | 4 |
Ba3NaRu2O9 (mp-542123) | 0.2351 | 0.000 | 4 |
Ba16Tb8Nb5(SnO16)3 (mp-677468) | 0.6126 | 0.012 | 5 |
Ba6Tb3Nb(SnO9)2 (mp-686370) | 0.6290 | 0.083 | 5 |
Cs4KLiGa2F12 (mp-15079) | 0.5705 | 0.000 | 5 |
Ba20Y10Cu(Ru3O20)3 (mp-686442) | 0.6251 | 0.006 | 5 |
Cs4KLiFe2F12 (mp-561000) | 0.5484 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ca_sv Ru_pv O |
Final Energy/Atom-6.7882 eV |
Corrected Energy-216.2884 eV
-216.2884 eV = -203.6472 eV (uncorrected energy) - 12.6412 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)