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 OrderingNM |
Formation Energy / Atom-2.781 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. |
Density6.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.293 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 325.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 207.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 236.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 355.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 207.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 355.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 207.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 207.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 236.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 266.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 148.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 266.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 142.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 207.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 266.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 325.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 118.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 118.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 88.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 325.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 236.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 88.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 207.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 236.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 142.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 148.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 207.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 355.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 207.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 266.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 148.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 355.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 207.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 29.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 118.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 88.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 177.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 325.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 266.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 266.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 207.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 207.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 148.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 88.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 118.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 29.6 |
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 |
---|---|---|---|
Ba8Nb7O24 (mp-780569) | 0.4430 | 0.030 | 3 |
Sr5Ta4O15 (mp-769297) | 0.4702 | 0.016 | 3 |
Ba5Ta4O15 (mp-504554) | 0.4861 | 0.000 | 3 |
Ba8Ta7O24 (mp-773073) | 0.4462 | 0.042 | 3 |
Sr5Nb4O15 (mp-561133) | 0.4252 | 0.020 | 3 |
Ba4LiNb3O12 (mp-774715) | 0.3982 | 0.001 | 4 |
Ba8LiNb7O24 (mp-773072) | 0.4376 | 0.019 | 4 |
Ba8LiTa7O24 (mp-772523) | 0.4137 | 0.035 | 4 |
Ba4LiTa3O12 (mp-16792) | 0.3753 | 0.000 | 4 |
Ba4LiNb3O12 (mp-18274) | 0.3517 | 0.000 | 4 |
Ba10Mg3ZrTa6O30 (mp-686330) | 0.4432 | 0.112 | 5 |
Ba3La3Mn2(WO6)3 (mp-705482) | 0.4832 | 0.118 | 5 |
Ba4La2Ti3Nb2O18 (mp-684815) | 0.4714 | 0.042 | 5 |
Ba3LaIn(WO6)2 (mp-705477) | 0.5036 | 0.066 | 5 |
Ba3La3Ti4NbO18 (mp-677222) | 0.4474 | 0.066 | 5 |
Ba3LaZnReWO12 (mp-705508) | 0.6884 | 0.061 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Ba_sv Li_sv W_pv O |
Final Energy/Atom-6.8981 eV |
Corrected Energy-392.0790 eV
-392.0790 eV = -344.9043 eV (uncorrected energy) - 26.1060 eV (MP Advanced Correction) - 21.0687 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)