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: 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
-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%)

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
BaLiBO3 (mp-6499) 0.6585 0.000 4
KLiCO3 (mp-562137) 0.6778 0.000 4
Cs4ZnO3 (mp-1019612) 0.7114 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

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:
  • 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)