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-3.501 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density5.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaTiO3 |
Band Gap2.373 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 MauguinAmm2 [38] |
HallA 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
Mg (mp-153) | <0 0 1> | <0 1 1> | 0.004 | 131.5 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 1> | 0.008 | 131.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 0.013 | 131.5 |
WS2 (mp-224) | <0 0 1> | <0 1 1> | 0.013 | 131.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.019 | 23.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 0.020 | 131.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.023 | 115.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.029 | 305.9 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 0.029 | 283.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.030 | 305.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.032 | 271.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.039 | 46.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.040 | 46.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.043 | 115.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.043 | 115.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.048 | 136.0 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 1> | 0.069 | 131.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 1> | 0.071 | 131.5 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.071 | 305.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.074 | 162.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.077 | 46.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 1> | 0.088 | 131.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.089 | 305.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.090 | 136.0 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.113 | 123.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.115 | 305.9 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.117 | 271.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.121 | 331.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.122 | 204.0 |
BN (mp-984) | <1 0 0> | <1 0 1> | 0.124 | 287.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.124 | 170.0 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.125 | 305.9 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 1> | 0.129 | 230.2 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.129 | 170.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 0.131 | 246.8 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 0.132 | 287.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.136 | 170.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 0.138 | 263.0 |
Au (mp-81) | <1 1 0> | <0 1 1> | 0.144 | 98.6 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 0.147 | 263.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.148 | 208.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.148 | 170.0 |
Ni (mp-23) | <1 1 0> | <1 1 1> | 0.151 | 141.9 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 0.158 | 98.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 0.161 | 32.9 |
CsI (mp-614603) | <1 1 0> | <0 1 1> | 0.161 | 263.0 |
Al (mp-134) | <1 0 0> | <0 1 1> | 0.165 | 32.9 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.165 | 277.8 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 1> | 0.167 | 263.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.172 | 170.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
208 | -6 | 89 | 0 | 0 | 0 |
-6 | 161 | 85 | 0 | 0 | 0 |
89 | 85 | 257 | 0 | 0 | 0 |
0 | 0 | 0 | 88 | 0 | 0 |
0 | 0 | 0 | 0 | 108 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6 | 1.6 | -2.6 | 0 | 0 | 0 |
1.6 | 8 | -3.2 | 0 | 0 | 0 |
-2.6 | -3.2 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 11.4 | 0 | 0 |
0 | 0 | 0 | 0 | 9.2 | 0 |
0 | 0 | 0 | 0 | 0 | 78.5 |
Shear Modulus GV72 GPa |
Bulk Modulus KV107 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR88 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH97 GPa |
Elastic Anisotropy4.70 |
Poisson's Ratio0.26 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 1.30243 |
-2.24411 | -3.43676 | -0.69252 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max4.16256 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.20 | 0.00 | 0.00 |
0.00 | 5.11 | 0.00 |
0.00 | 0.00 | 6.26 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.29 | 0.00 | 0.00 |
0.00 | 19.39 | 0.00 |
0.00 | 0.00 | 6.26 |
Polycrystalline dielectric constant
εpoly∞
5.86
|
Polycrystalline dielectric constant
εpoly
12.98
|
Refractive Index n2.42 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlGeCl3 (mp-998744) | 0.5096 | 0.033 | 3 |
CsGeI3 (mp-642690) | 0.3845 | 0.006 | 3 |
KNbO3 (mp-5246) | 0.1454 | 0.000 | 3 |
BaTiO3 (mp-5986) | 0.5534 | 0.003 | 3 |
KNbO3 (mp-4342) | 0.4839 | 0.002 | 3 |
Ba3Nb2CoO9 (mp-561599) | 0.6239 | 0.002 | 4 |
SrTaNO2 (mp-754505) | 0.5766 | 0.013 | 4 |
SrTa2Bi2O9 (mp-559951) | 0.6032 | 0.011 | 4 |
BaNb2Bi2O9 (mp-555867) | 0.5414 | 0.008 | 4 |
Ba2BiRuO6 (mp-561147) | 0.6461 | 0.019 | 4 |
K2NaNb(OF2)2 (mp-684816) | 0.6884 | 0.089 | 5 |
KNaMo(OF2)2 (mp-975958) | 0.6097 | 0.032 | 5 |
K2NaMo(OF)3 (mp-706271) | 0.6148 | 0.022 | 5 |
Cs2ZrTlOF5 (mp-42227) | 0.7118 | 0.017 | 5 |
NaLaMgWO6 (mp-566983) | 0.6972 | 0.027 | 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-8.0112 eV |
Corrected Energy-42.1172 eV
Uncorrected energy = -40.0562 eV
Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV
Corrected energy = -42.1172 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)