Final Magnetic Moment0.978 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.707 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density6.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2WO5 + BaWO4 + Ba5Li2(WO5)3 + W |
Band Gap1.521 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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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> | 210.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 271.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 210.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 241.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 241.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 210.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 271.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 271.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 241.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 331.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 210.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 361.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 241.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 241.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 361.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 150.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 120.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 210.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 241.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 210.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 331.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 241.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 361.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 210.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 210.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 271.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 90.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 120.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 120.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 90.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 271.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 241.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 361.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 271.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 271.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 210.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 90.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 271.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 150.6 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 241.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 271.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 180.7 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 210.9 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 147.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 241.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 120.5 |
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 |
---|---|---|---|
Ba8Nb7O24 (mp-780569) | 0.5025 | 0.030 | 3 |
Ba4Nb3O12 (mp-774719) | 0.5973 | 0.052 | 3 |
Ba5Ta4O15 (mp-504554) | 0.6431 | 0.000 | 3 |
Ba5Nb4O15 (mp-3563) | 0.6529 | 0.000 | 3 |
Ba8Ta7O24 (mp-773073) | 0.4984 | 0.043 | 3 |
Ba8Nb6CoO24 (mp-640790) | 0.6934 | 0.018 | 4 |
Ba5Li2(WO5)3 (mp-566745) | 0.5891 | 0.000 | 4 |
Ba8Re2(WO8)3 (mp-654327) | 0.6104 | 0.043 | 4 |
Ba4LiTa3O12 (mp-16792) | 0.7117 | 0.000 | 4 |
Ba4LiNb3O12 (mp-18274) | 0.7061 | 0.000 | 4 |
Ba3La3Mn2(WO6)3 (mp-705482) | 0.6913 | 0.118 | 5 |
Ba4La2Ti3Nb2O18 (mp-684815) | 0.7010 | 0.042 | 5 |
Ba3LaIn(WO6)2 (mp-705477) | 0.7396 | 0.066 | 5 |
Ba3La3Ti4NbO18 (mp-677222) | 0.6918 | 0.066 | 5 |
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-7.0558 eV |
Corrected Energy-390.3532 eV
Uncorrected energy = -338.6772 eV
Composition-based energy adjustment (-0.687 eV/atom x 30.0 atoms) = -20.6100 eV
Composition-based energy adjustment (-4.438 eV/atom x 7.0 atoms) = -31.0660 eV
Corrected energy = -390.3532 eV
|
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)