material

BaTiO3

ID:

mp-995191

DOI:

10.17188/1317016

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Barium titanate - nanocrystalline High pressure experimental phase

Material Details

Final Magnetic Moment
0.004 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.691 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
1.816 eV

The 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.

Density
4.53 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
BaTiO3
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
Amm2 [38]
Hall
A 2 2
Point Group
mm2
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InP (mp-20351) <1 1 1> <1 0 0> -0.009 305.7
ZnSe (mp-1190) <1 1 1> <1 0 0> -0.003 169.8
BN (mp-984) <1 1 0> <1 0 1> 0.001 134.4
BN (mp-984) <0 0 1> <0 0 1> 0.001 87.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.001 271.7
GaN (mp-804) <0 0 1> <0 0 1> 0.002 116.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.002 169.8
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.002 224.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.002 87.7
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.003 83.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.003 305.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.004 263.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.004 271.7
GaAs (mp-2534) <1 1 1> <1 0 0> 0.005 169.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.005 135.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.005 263.0
Mg (mp-153) <1 1 1> <1 0 0> 0.005 271.7
GaTe (mp-542812) <1 0 0> <1 1 1> 0.006 268.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.006 271.7
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.006 87.7
Cu (mp-30) <1 0 0> <1 0 0> 0.007 169.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.007 305.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.007 87.7
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.008 214.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.009 305.7
C (mp-66) <1 1 1> <0 0 1> 0.009 87.7
BN (mp-984) <1 0 0> <1 0 1> 0.010 134.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.011 305.7
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.012 305.7
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.013 116.9
SiC (mp-7631) <1 0 0> <0 1 1> 0.013 331.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.015 204.6
Si (mp-149) <1 1 1> <0 0 1> 0.016 204.6
AlN (mp-661) <1 0 1> <0 1 1> 0.016 124.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.017 305.7
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.017 248.9
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.018 87.7
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.018 165.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.019 268.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.019 268.0
LaF3 (mp-905) <1 0 0> <1 0 0> 0.021 271.7
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.023 134.4
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.023 134.4
Ge (mp-32) <1 1 1> <1 0 0> 0.025 169.8
Ag (mp-124) <1 1 1> <1 0 0> 0.026 237.7
NaCl (mp-22862) <1 1 1> <1 0 0> 0.026 169.8
Au (mp-81) <1 1 1> <1 0 0> 0.026 237.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.027 305.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.028 263.0
C (mp-48) <1 0 1> <1 0 0> 0.028 237.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
130 9 36 0 0 0
9 20 -6 0 0 0
36 -6 71 0 0 0
0 0 0 20 0 0
0 0 0 0 17 0
0 0 0 0 0 -2
Compliance Tensor Sij (10-12Pa-1)
9.6 -5.9 -5.4 0 0 0
-5.9 55.9 8 0 0 0
-5.4 8 17.6 0 0 0
0 0 0 50.1 0 0
0 0 0 0 57.8 0
0 0 0 0 0 -605.4
Shear Modulus GV
19 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
-13 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
-10.84
Poisson's Ratio
0.44

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiTiCl3 (mp-675460) 0.6443 0.310 3
BaTiO3 (mp-19990) 0.3771 1.819 3
Mo3N2 (mp-673252) 0.6235 0.577 2
Zr3Cd2 (mp-636095) 0.5573 1.280 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Compositionally graded (Ba1-xSrx)TiO3 (BST) (x:0.00.25) thin films were grown on Pt(111)/TiO2/SiO2/Si(100) substrates using layer-by-layer pulsed laser deposition in the temperature range 550650 [...]
Lead-free positive temperature coefficient of resistivity (PTCR) ceramics of 99mol%BaTiO31mol%(Bi1/2Na1/2)TiO3 (BBNT1) and 90mol%BaTiO310mol%(Bi1/2Na1/2)TiO3 (BBNT10) were prepared by the conven [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition BaTiO3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Ti_pv O
Final Energy/Atom
-6.1954 eV
Corrected Energy
-33.0837 eV
-33.0837 eV = -30.9768 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161341
User remarks:
  • Barium titanate - nanocrystalline
  • High pressure experimental phase

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)