material

BaTiO3

ID:

mp-5933

DOI:

10.17188/1277189


Tags: Barium titanate - HT Barium titanate - nanosized 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
-3.493 eV

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

Energy Above Hull / Atom
0.008 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
5.68 g/cm3

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

Decomposes To
BaTiO3
Band Gap
1.727 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 34619 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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.

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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]
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.001 232.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.007 87.0
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.008 116.0
GaN (mp-804) <0 0 1> <0 0 1> 0.010 116.0
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.010 259.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.014 29.0
Ge (mp-32) <1 1 0> <1 1 0> 0.018 141.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.018 116.0
BN (mp-984) <0 0 1> <0 0 1> 0.018 87.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.022 141.3
AlN (mp-661) <0 0 1> <0 0 1> 0.030 261.1
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.033 232.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.039 319.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.043 203.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.049 141.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.053 29.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.054 29.0
C (mp-66) <1 0 0> <0 0 1> 0.072 203.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.074 203.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.075 203.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.082 141.3
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.085 232.1
C (mp-66) <1 1 0> <1 1 1> 0.094 144.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.102 244.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.106 116.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.107 116.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.107 203.1
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.110 232.1
C (mp-48) <0 0 1> <0 0 1> 0.113 203.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.141 163.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.166 87.0
Al (mp-134) <1 1 0> <0 0 1> 0.169 116.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.186 87.0
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.188 86.6
Mg (mp-153) <0 0 1> <0 0 1> 0.194 116.0
CdS (mp-672) <1 1 0> <0 0 1> 0.211 348.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.211 116.0
C (mp-66) <1 1 1> <0 0 1> 0.213 87.0
ZnO (mp-2133) <1 1 0> <1 0 0> 0.238 244.8
AlN (mp-661) <1 0 1> <1 0 0> 0.245 163.2
CdS (mp-672) <0 0 1> <0 0 1> 0.256 203.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.265 261.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.284 203.1
Ni (mp-23) <1 1 1> <0 0 1> 0.293 87.0
Si (mp-149) <1 1 1> <0 0 1> 0.297 203.1
AlN (mp-661) <1 0 0> <0 0 1> 0.298 319.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.299 163.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.300 244.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.306 203.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.319 203.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
251 85 75 0 0 0
85 251 75 0 0 0
75 75 289 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 83
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.3 -0.9 0 0 0
-1.3 4.7 -0.9 0 0 0
-0.9 -0.9 3.9 0 0 0
0 0 0 16.9 0 0
0 0 0 0 16.9 0
0 0 0 0 0 12
Shear Modulus GV
78 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
140 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbZnF3 (mp-4975) 0.0321 0.000 3
RbCoF3 (mp-554891) 0.0614 0.244 3
RbMgF3 (mp-541813) 0.0926 0.000 3
RbCoF3 (mp-622060) 0.0674 0.244 3
BaTcO3 (mp-555174) 0.0648 0.000 3
Ba3Cr2WO9 (mp-559226) 0.2578 0.000 4
Ba2InRuO6 (mp-616601) 0.2753 0.000 4
Ba2NiOsO6 (mp-540694) 0.2389 0.157 4
Ba2NbFeO6 (mp-1022733) 0.1564 0.018 4
Ba3CoRu2O9 (mp-19058) 0.2484 0.084 4
Fe2O3 (mp-1068212) 0.6632 0.860 2
Nd2O3 (mp-33029) 0.6693 0.929 2
Fe4P (mp-20885) 0.6684 0.686 2
Ni4O (mp-1094082) 0.6693 1.732 2
Ni4N (mp-1094090) 0.6693 0.067 2
Na3Ca7Ti7Nb3O30 (mp-695506) 0.5625 0.065 5
K2Na6V5(MoO8)3 (mp-1099629) 0.5715 0.124 5
Ba3Sr5Co2(CuO4)6 (mp-1076137) 0.5717 0.097 5
Sr5Ca3Ti5Mn3O24 (mp-1077659) 0.5797 0.040 5
Ba2Sr2Co(CuO4)3 (mp-1099763) 0.5673 0.108 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
-8.0033 eV
Corrected Energy
-252.7403 eV
-252.7403 eV = -240.0991 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 75240
  • 164386
  • 186528
  • 34619
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User remarks:
  • Barium titanate - HT

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)