Final Magnetic Moment17.382 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.193 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. |
Density6.48 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 |
sign indicates spin ↑ ↓
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 262.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 320.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 233.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 320.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 349.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 204.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 165.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 248.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 165.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 349.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 143.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 204.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 349.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 233.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 165.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 204.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 320.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 204.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 320.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 87.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 204.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 29.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 116.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 87.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 204.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 262.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 204.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 204.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 145.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 116.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 29.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 320.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 262.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 204.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 116.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 165.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 233.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 204.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba3LiIr2O9 (mp-554837) | 0.2899 | 0.000 | 4 |
Ba3CoSb2O9 (mp-19337) | 0.2918 | 0.000 | 4 |
Ba3LiRu2O9 (mp-542122) | 0.2796 | 0.000 | 4 |
Ba3ZnRu2O9 (mp-17137) | 0.2653 | 0.000 | 4 |
Ba3NiRu2O9 (mp-25719) | 0.2519 | 0.000 | 4 |
RbNiF3 (mp-556488) | 0.2488 | 0.000 | 3 |
BaCrO3 (mp-562041) | 0.2473 | 0.068 | 3 |
BaCrO3 (mp-567113) | 0.2661 | 0.067 | 3 |
SrCrO3 (mp-761337) | 0.2672 | 0.058 | 3 |
SrCrO3 (mp-781082) | 0.2621 | 0.066 | 3 |
Na3Ca7Ti7Nb3O30 (mp-695506) | 0.5613 | 0.062 | 5 |
Na3Sr7Ta3Ti7O30 (mp-40519) | 0.5446 | 0.008 | 5 |
Cs4KLiGa2F12 (mp-15079) | 0.5923 | 0.000 | 5 |
Tb8Ba16Nb5(SnO16)3 (mp-677468) | 0.5872 | 0.013 | 5 |
Yb3K2Ba6Bi5O24 (mp-684786) | 0.5831 | 0.018 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points6 |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ba_sv Co Ru_pv O |
Final Energy/Atom-6.7034 eV |
Corrected Energy-217.4924 eV
-217.4924 eV = -201.1031 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 3.7480 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)