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-3.498 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density5.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaTiO3 |
Band Gap1.830 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 MauguinP4mm [99] |
HallP 4 2 |
Point Group4mm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.001 | 23.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.001 | 16.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.001 | 144.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 0.001 | 28.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.001 | 16.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.001 | 23.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.002 | 64.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 0.010 | 86.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.011 | 64.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.018 | 208.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.020 | 338.0 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 0> | 0.024 | 253.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 0.024 | 46.5 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 0.036 | 253.5 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.038 | 169.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.040 | 253.5 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.043 | 253.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.044 | 215.1 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 0.045 | 116.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.046 | 64.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.048 | 50.7 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.049 | 321.1 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 0.050 | 71.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.070 | 101.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 0.074 | 46.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 0.074 | 209.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.076 | 152.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.100 | 144.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.105 | 152.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 0.107 | 101.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 1> | 0.110 | 230.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.113 | 135.2 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.113 | 201.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.114 | 64.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.118 | 32.0 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.121 | 152.1 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.123 | 215.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.131 | 152.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.131 | 80.0 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.135 | 84.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 0.137 | 46.5 |
C (mp-66) | <1 1 0> | <1 1 1> | 0.140 | 143.8 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.142 | 152.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.152 | 160.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.153 | 208.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.159 | 287.3 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.162 | 320.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.168 | 160.0 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.172 | 304.2 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.174 | 253.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
259 | 106 | 76 | 0 | 0 | 0 |
106 | 259 | 76 | 0 | 0 | 0 |
76 | 76 | 85 | 0 | 0 | 0 |
0 | 0 | 0 | 81 | 0 | 0 |
0 | 0 | 0 | 0 | 81 | 0 |
0 | 0 | 0 | 0 | 0 | 116 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.5 | -1.1 | -4 | 0 | 0 | 0 |
-1.1 | 5.5 | -4 | 0 | 0 | 0 |
-4 | -4 | 19 | 0 | 0 | 0 |
0 | 0 | 0 | 12.4 | 0 | 0 |
0 | 0 | 0 | 0 | 12.4 | 0 |
0 | 0 | 0 | 0 | 0 | 8.6 |
Shear Modulus GV78 GPa |
Bulk Modulus KV124 GPa |
Shear Modulus GR59 GPa |
Bulk Modulus KR84 GPa |
Shear Modulus GVRH69 GPa |
Bulk Modulus KVRH104 GPa |
Elastic Anisotropy2.18 |
Poisson's Ratio0.23 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.29258 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.29258 | 0.00000 | 0.00000 |
0.67723 | 0.67723 | 3.44770 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max3.57826 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.27 | 0.00 | 0.00 |
0.00 | 6.27 | 0.00 |
0.00 | 0.00 | 5.16 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.65 | 0.00 | 0.00 |
0.00 | 7.65 | 0.00 |
0.00 | 0.00 | 19.24 |
Polycrystalline dielectric constant
εpoly∞
5.90
|
Polycrystalline dielectric constant
εpoly
11.52
|
Refractive Index n2.43 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K2SrTa2O7 (mp-7148) | 0.7390 | 0.000 | 4 |
SrTaNO2 (mp-754505) | 0.6313 | 0.013 | 4 |
Li5CuSO2 (mp-755243) | 0.7401 | 0.052 | 4 |
Ba3TiNb4O15 (mp-557072) | 0.6992 | 0.015 | 4 |
LiLaNb4O12 (mp-775122) | 0.7146 | 0.069 | 4 |
EuTa2O6 (mp-20092) | 0.6743 | 0.016 | 3 |
KNbO3 (mp-5246) | 0.7071 | 0.000 | 3 |
BaTiO3 (mp-5777) | 0.7163 | 0.000 | 3 |
BaTiO3 (mp-5986) | 0.0400 | 0.003 | 3 |
KNbO3 (mp-4342) | 0.1067 | 0.002 | 3 |
K2NaMo(OF)3 (mp-706271) | 0.6395 | 0.022 | 5 |
KNaMo(OF2)2 (mp-975958) | 0.7245 | 0.032 | 5 |
Rb2KMo(OF)3 (mp-694891) | 0.7242 | 0.050 | 5 |
KZrTl2OF5 (mp-40204) | 0.6859 | 0.058 | 5 |
NaLaMgWO6 (mp-566983) | 0.7096 | 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-8.0085 eV |
Corrected Energy-42.1035 eV
Uncorrected energy = -40.0425 eV
Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV
Corrected energy = -42.1035 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)