Final Magnetic Moment0.000 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-1.937 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density3.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2O + BaO |
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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 216.4 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 251.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 269.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 179.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 175.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 299.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 200.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 209.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 104.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 269.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 200.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 329.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 179.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 359.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 200.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 359.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 301.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 200.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 329.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 209.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 89.9 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 292.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 200.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 269.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 89.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 200.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 200.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 239.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 269.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 251.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 216.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 216.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 239.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 200.9 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 292.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 200.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 251.2 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 216.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 269.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 269.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 89.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 200.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 329.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 329.5 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 292.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 359.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 292.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 239.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 269.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 200.9 |
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.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.55577 | -0.14869 | -0.09953 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.09563 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.33344 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.58386 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.77 | 0.00 | 0.00 |
0.00 | 3.58 | 0.00 |
0.00 | 0.00 | 3.71 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.66 | 0.00 | 0.00 |
0.00 | 9.64 | 0.00 |
0.00 | 0.00 | 14.59 |
Polycrystalline dielectric constant
εpoly∞
3.69
|
Polycrystalline dielectric constant
εpoly
11.29
|
Refractive Index n1.92 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg(BiO2)2 (mvc-7302) | 0.5995 | 0.047 | 3 |
Ca(CoO2)2 (mvc-7741) | 0.6296 | 0.256 | 3 |
Ca(FeO2)2 (mvc-8188) | 0.5681 | 0.160 | 3 |
Ca(BiO2)2 (mvc-7276) | 0.5660 | 0.022 | 3 |
Li8Co3NiO8 (mp-764388) | 0.6604 | 0.106 | 4 |
CaTiBiO5 (mvc-8917) | 0.6756 | 0.059 | 4 |
CaSnBiO5 (mvc-9023) | 0.6464 | 0.099 | 4 |
CaFeBiO5 (mvc-9209) | 0.6659 | 0.008 | 4 |
Li8FeCo3O8 (mp-764400) | 0.6716 | 0.107 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Na_pv O |
Final Energy/Atom-4.5482 eV |
Corrected Energy-48.2913 eV
-48.2913 eV = -45.4822 eV (uncorrected energy) - 2.8092 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)