material

BaTiO3

ID:

mp-644497

DOI:

10.17188/1280456

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

Tags: High pressure experimental phase Barium titanate

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
NM
Formation Energy / Atom
-2.771 eV

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

Energy Above Hull / Atom
0.736 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
3.61 g/cm3

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

Decomposes To
BaTiO3
Band Gap
0.357 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

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
GaAs (mp-2534) <1 1 0> <1 0 1> 0.001 187.4
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.002 258.7
Ge (mp-32) <1 1 0> <1 0 1> 0.003 187.4
InSb (mp-20012) <1 1 0> <1 0 1> 0.003 62.5
AlN (mp-661) <0 0 1> <0 1 1> 0.004 204.1
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.005 187.4
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.006 286.5
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.006 122.4
CdTe (mp-406) <1 1 0> <1 0 1> 0.006 62.5
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.007 204.1
WSe2 (mp-1821) <1 1 0> <0 1 0> 0.011 258.7
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.011 211.0
SiC (mp-7631) <0 0 1> <0 1 0> 0.011 258.7
SiC (mp-11714) <0 0 1> <0 1 0> 0.012 258.7
LaAlO3 (mp-2920) <1 0 0> <0 1 1> 0.016 285.7
SiC (mp-11714) <1 1 1> <0 0 1> 0.016 273.9
LiF (mp-1138) <1 1 0> <1 0 1> 0.017 187.4
TiO2 (mp-390) <1 1 0> <1 0 1> 0.017 312.3
Ni (mp-23) <1 1 1> <1 0 0> 0.018 171.9
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.021 211.0
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.021 187.4
InAs (mp-20305) <1 0 0> <0 1 0> 0.025 226.4
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.026 226.4
WS2 (mp-224) <1 0 0> <1 0 0> 0.028 229.2
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.029 62.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.030 286.5
SiC (mp-8062) <1 0 0> <0 1 0> 0.031 226.4
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.032 312.3
PbS (mp-21276) <1 1 0> <0 1 0> 0.033 258.7
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.035 194.0
Mg (mp-153) <1 1 0> <0 1 1> 0.037 285.7
AlN (mp-661) <1 0 0> <1 1 1> 0.038 140.7
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.040 161.7
CdS (mp-672) <1 0 1> <0 0 1> 0.040 323.7
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.043 140.7
GaN (mp-804) <1 1 1> <0 1 1> 0.043 122.4
CdSe (mp-2691) <1 0 0> <0 1 0> 0.049 226.4
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.050 194.0
LaAlO3 (mp-2920) <1 1 0> <1 0 1> 0.052 124.9
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.052 194.0
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.053 187.4
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.054 204.1
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.055 258.7
WSe2 (mp-1821) <1 1 1> <0 1 0> 0.056 258.7
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.056 355.7
GaSb (mp-1156) <1 0 0> <0 1 0> 0.057 226.4
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.061 187.4
Al (mp-134) <1 1 0> <1 0 1> 0.064 187.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.065 124.5
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.067 171.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
131 8 36 0 0 0
8 19 -6 0 0 0
36 -6 71 0 0 0
0 0 0 20 0 0
0 0 0 0 18 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
9.5 -5.7 -5.4 0 0 0
-5.7 56.2 7.8 0 0 0
-5.4 7.8 17.5 0 0 0
0 0 0 49.7 0 0
0 0 0 0 56.8 0
0 0 0 0 0 1290.6
Shear Modulus GV
20 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
26.61
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K4CO6 (mp-675766) 0.7474 0.334 3
MnCO3 (mp-690525) 0.7347 0.080 3
Sr3(BN2)2 (mp-1029510) 0.6273 0.000 3
Sr3B3N5 (mp-1029490) 0.7132 0.000 3
Na3BO3 (mp-30975) 0.7386 0.000 3
BaLiBO3 (mp-6499) 0.5963 0.000 4
LiMnCO4 (mp-762187) 0.6519 0.088 4
NaAg(CO2)2 (mp-985593) 0.7425 0.132 4
BaLiBS3 (mp-554076) 0.6418 0.000 4
KLiCO3 (mp-562137) 0.6991 0.000 4
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
-7.2751 eV
Corrected Energy
-38.4821 eV
-38.4821 eV = -36.3753 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 154346
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium titanate

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)