material

BaTiO3
ID:

mp-5777
DOI:

10.17188/1276610

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
-3.506 eV

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

Energy Above Hull / Atom
0.001 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
5.71 g/cm3

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

Decomposes To
BaTiO3
Band Gap
2.293 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

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]
Mg (mp-153) <0 0 1> <0 1 1> 0.004 131.5
TbScO3 (mp-31119) <0 1 0> <0 1 1> 0.008 131.5
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.013 131.5
WS2 (mp-224) <0 0 1> <0 1 1> 0.013 131.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.019 23.2
DyScO3 (mp-31120) <0 1 0> <0 1 1> 0.020 131.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.023 115.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.029 305.9
Mg (mp-153) <1 0 0> <1 1 1> 0.029 283.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.030 305.9
Mg (mp-153) <1 1 1> <1 0 0> 0.032 271.9
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.039 46.3
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.040 46.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.043 115.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.043 115.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.048 136.0
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.069 131.5
GdScO3 (mp-5690) <0 1 0> <0 1 1> 0.071 131.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.071 305.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.074 162.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.077 46.3
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.088 131.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.089 305.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.090 136.0
Ni (mp-23) <1 0 0> <1 0 1> 0.113 123.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.115 305.9
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.117 271.9
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.121 331.1
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.122 204.0
BN (mp-984) <1 0 0> <1 0 1> 0.124 287.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.124 170.0
InP (mp-20351) <1 1 1> <1 0 0> 0.125 305.9
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.129 230.2
NaCl (mp-22862) <1 1 1> <1 0 0> 0.129 170.0
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.131 246.8
SiC (mp-11714) <1 0 1> <1 0 1> 0.132 287.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.136 170.0
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.138 263.0
Au (mp-81) <1 1 0> <0 1 1> 0.144 98.6
Mg (mp-153) <1 1 0> <0 1 1> 0.147 263.0
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.148 208.4
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.148 170.0
Ni (mp-23) <1 1 0> <1 1 1> 0.151 141.9
InP (mp-20351) <1 1 0> <0 1 1> 0.158 98.6
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.161 32.9
CsI (mp-614603) <1 1 0> <0 1 1> 0.161 263.0
Al (mp-134) <1 0 0> <0 1 1> 0.165 32.9
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.165 277.8
MoSe2 (mp-1634) <1 0 1> <0 1 1> 0.167 263.0
GaAs (mp-2534) <1 1 1> <1 0 0> 0.172 170.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
208 -6 89 0 0 0
-6 161 85 0 0 0
89 85 257 0 0 0
0 0 0 88 0 0
0 0 0 0 108 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
6 1.6 -2.6 0 0 0
1.6 8 -3.2 0 0 0
-2.6 -3.2 5.9 0 0 0
0 0 0 11.4 0 0
0 0 0 0 9.2 0
0 0 0 0 0 78.5
Shear Modulus GV
72 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
97 GPa
Elastic Anisotropy
4.70
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 -0.00000 0.00000 0.00000 0.00000 0.01600
0.01600 -0.00324 0.01276 0.00000 0.00000 -0.00000
0.00000 0.00000 0.00000 0.01276 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
0.02072 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
5.11 0.00 0.00
0.00 6.26 0.00
0.00 0.00 6.20
Dielectric Tensor εij (total)
19.39 -0.00 0.00
-0.00 6.26 0.00
0.00 0.00 13.29
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
1.94
Polycrystalline dielectric constant εpoly
(total)
1.94
Refractive Index n
1.39
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrTaNO2 (mp-754505) 0.5964 0.013 4
BaNb2Bi2O9 (mp-555867) 0.6426 0.005 4
Ba3CuRu2O9 (mp-22472) 0.7312 0.000 4
Ba2BiRuO6 (mp-561147) 0.6984 0.015 4
LiLa5Ti8O24 (mp-768320) 0.6395 0.046 4
TlGeCl3 (mp-998744) 0.6241 0.034 3
CsGeI3 (mp-642690) 0.5395 0.008 3
BaTiO3 (mp-558125) 0.6076 0.003 3
KNbO3 (mp-5246) 0.0912 0.000 3
NaNbO3 (mp-559354) 0.5892 0.034 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: O Ti_pv Ba_sv
Final Energy/Atom
-8.0107 eV
Corrected Energy
-42.1603 eV
-42.1603 eV = -40.0534 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
  • 31155
  • 237106
  • 73639
  • 73640
  • 73641
  • 237109
  • 186460
  • 73638
  • 73637
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)