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-3.502 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. |
Density5.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.621 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 MauguinR3m [160] |
HallR 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%)
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.000 | 200.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.000 | 114.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.000 | 114.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.003 | 114.6 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.003 | 200.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.003 | 257.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.005 | 257.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.005 | 229.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.009 | 114.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.010 | 28.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.010 | 28.6 |
Si (mp-149) | <1 0 0> | <1 0 1> | 0.011 | 149.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 0.011 | 149.6 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.011 | 99.7 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.014 | 200.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.017 | 49.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 1> | 0.021 | 199.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.021 | 99.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.023 | 229.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.025 | 70.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.026 | 282.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.029 | 282.8 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.029 | 141.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 0.036 | 99.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.036 | 85.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.042 | 28.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.042 | 204.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.042 | 257.8 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.044 | 200.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.048 | 285.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.048 | 212.1 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.052 | 114.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.053 | 141.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.056 | 200.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 0.060 | 349.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.064 | 152.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.069 | 343.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.077 | 141.4 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 1> | 0.081 | 305.2 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 0.094 | 149.6 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.097 | 122.5 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.101 | 285.8 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.104 | 285.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.107 | 229.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.109 | 28.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.110 | 249.3 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 0.119 | 199.5 |
BN (mp-984) | <1 0 0> | <1 1 1> | 0.119 | 76.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.123 | 349.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.136 | 70.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
224 | 62 | 28 | -40 | 0 | 0 |
62 | 224 | 28 | 40 | 0 | 0 |
28 | 28 | 194 | 0 | 0 | 0 |
-40 | 40 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | -40 |
0 | 0 | 0 | 0 | -40 | 81 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.1 | -6.5 | -0.5 | 21.3 | 0 | 0 |
-6.5 | 10.1 | -0.5 | -21.3 | 0 | 0 |
-0.5 | -0.5 | 5.3 | 0 | 0 | 0 |
21.3 | -21.3 | 0 | 86 | 0 | 0 |
0 | 0 | 0 | 0 | 86 | 42.5 |
0 | 0 | 0 | 0 | 42.5 | 33.4 |
Shear Modulus GV64 GPa |
Bulk Modulus KV97 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR96 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH97 GPa |
Elastic Anisotropy10.92 |
Poisson's Ratio0.31 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -3.58206 | -1.67298 |
-1.67298 | 1.67298 | 0.00000 | -3.58207 | 0.00000 | 0.00000 |
-2.15626 | -2.15626 | -3.36391 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max4.54035 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.81 | 0.00 | 0.00 |
0.00 | 5.81 | 0.00 |
0.00 | 0.00 | 5.11 |
Dielectric Tensor εij (total) |
||
---|---|---|
38.45 | 0.00 | 0.00 |
0.00 | 38.45 | 0.00 |
0.00 | 0.00 | 20.72 |
Polycrystalline dielectric constant
εpoly∞
5.58
|
Polycrystalline dielectric constant
εpoly
32.54
|
Refractive Index n2.36 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlGeCl3 (mp-998744) | 0.2768 | 0.033 | 3 |
CsGeBr3 (mp-642739) | 0.2312 | 0.001 | 3 |
KNbO3 (mp-7375) | 0.1707 | 0.000 | 3 |
CsGeBr3 (mp-1068340) | 0.2506 | 0.000 | 3 |
CsGeI3 (mp-28377) | 0.2534 | 0.000 | 3 |
Ba3SrTa2O9 (mp-7980) | 0.6059 | 0.015 | 4 |
Ca2FeWO6 (mp-619611) | 0.6775 | 0.294 | 4 |
Ba3CaRu2O9 (mp-12832) | 0.6827 | 0.000 | 4 |
SrTaNO2 (mp-754505) | 0.6547 | 0.013 | 4 |
Ba2LaSbO6 (mp-556375) | 0.6790 | 0.007 | 4 |
K2NaNb(OF2)2 (mp-684816) | 0.6065 | 0.089 | 5 |
KNaMo(OF2)2 (mp-975958) | 0.6494 | 0.032 | 5 |
Ba2La2Zn(WO6)2 (mp-41236) | 0.6870 | 0.108 | 5 |
K2NaMo(OF)3 (mp-706271) | 0.6023 | 0.022 | 5 |
Cs2ZrTlOF5 (mp-42227) | 0.5649 | 0.017 | 5 |
Explore more synthesis descriptions for materials of composition BaTiO3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ti_pv O |
Final Energy/Atom-8.0117 eV |
Corrected Energy-42.1195 eV
Uncorrected energy = -40.0585 eV
Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV
Corrected energy = -42.1195 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)