material

BaTiO3

ID:

mp-5020

DOI:

10.17188/1208575

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

Tags: Barium titanate High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-3.507 eV

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

Energy Above Hull / Atom
0.000 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
5.70 g/cm3

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

Decomposes To
Stable
Band Gap
2.544 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
R3m [160]
Hall
R 3 2"
Point Group
3m
Crystal System
trigonal

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
223 61 24 -38 0 -0
61 223 24 38 -0 -0
24 24 198 0 0 -0
-38 38 0 33 -0 -0
0 -0 0 -0 33 -38
-0 -0 -0 -0 -38 81
Compliance Tensor Sij (10-12Pa-1)
8.7 -5.1 -0.4 16 0 0
-5.1 8.7 -0.4 -16 0 0
-0.4 -0.4 5.2 0 0 0
16 -16 0 67.3 0 0
0 0 0 0 67.3 31.9
0 0 0 0 31.9 27.5
Shear Modulus GV
65 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
94 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
95 GPa
Elastic Anisotropy
8.03
Poisson's Ratio
0.30

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.60336 0.53345
0.53345 -0.53345 0.00000 0.60336 0.00000 0.00000
0.60336 0.60336 3.59053 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
3.69053 C/m2
Crystallographic Direction vmax
-0.00000
-0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.58 0.00 0.00
0.00 5.58 0.00
0.00 0.00 5.57
Dielectric Tensor εij (total)
32.57 0.00 0.00
0.00 32.57 0.00
0.00 0.00 32.49
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.86
Polycrystalline dielectric constant εpoly
(total)
1.86
Refractive Index n
1.36
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TlGeCl3 (mp-998744) 0.2768 0.034 3
CsGeBr3 (mp-642739) 0.2312 0.000 3
KNbO3 (mp-7375) 0.1707 0.000 3
CsGeBr3 (mp-1068340) 0.2506 0.018 3
CsGeI3 (mp-28377) 0.2534 0.000 3
Ba3SrTa2O9 (mp-7980) 0.6059 0.014 4
Ca2FeWO6 (mp-619611) 0.6775 0.151 4
Ba3CaRu2O9 (mp-12832) 0.6827 0.016 4
SrTaNO2 (mp-754505) 0.6547 0.013 4
Ba2LaSbO6 (mp-556375) 0.6790 0.007 4
K2NaNb(OF2)2 (mp-684816) 0.6065 0.087 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
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
-8.0112 eV
Corrected Energy
-42.1628 eV
-42.1628 eV = -40.0560 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 73631
  • 73629
  • 73628
  • 73634
  • 186461
  • 100463
  • 73636
  • 73633
  • 186462
  • 73632
  • 186463
  • 73635
  • 6102
  • 100464
  • 73630
Submitted by
User remarks:
  • Barium titanate
  • 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)