material

Ba2TiO4

ID:

mp-3397

DOI:

10.17188/1206687


Tags: High pressure experimental phase Dibarium titanate - beta Dibarium 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
Non-magnetic
Formation Energy / Atom
-3.412 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
4.96 g/cm3

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

Decomposes To
Stable
Band Gap
4.147 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
PbSe (mp-2201) <1 0 0> <0 0 1> 0.002 194.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.007 194.0
AlN (mp-661) <0 0 1> <0 0 1> 0.012 339.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.014 194.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.015 291.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.016 291.1
C (mp-66) <1 1 0> <0 1 0> 0.027 199.5
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.029 114.6
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.029 114.6
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.037 229.2
ZnO (mp-2133) <1 0 1> <0 1 0> 0.038 199.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.043 145.5
BN (mp-984) <1 0 0> <0 0 1> 0.053 97.0
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.061 246.8
SiC (mp-11714) <1 1 1> <0 1 0> 0.062 332.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.063 242.6
C (mp-48) <1 0 0> <0 0 1> 0.066 97.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.067 194.0
C (mp-66) <1 0 0> <0 1 0> 0.068 266.0
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.070 123.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.077 280.0
C (mp-48) <0 0 1> <0 0 1> 0.078 291.1
Si (mp-149) <1 0 0> <0 0 1> 0.080 242.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.081 242.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.082 145.5
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.085 332.6
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.085 246.8
Ni (mp-23) <1 0 0> <1 0 1> 0.086 123.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.086 242.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.086 339.6
Ag (mp-124) <1 1 0> <0 1 0> 0.088 266.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.089 194.0
CsI (mp-614603) <1 0 0> <1 0 1> 0.091 123.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.103 194.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.105 194.0
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.106 123.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.107 339.6
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.108 123.4
GaN (mp-804) <1 1 1> <0 1 1> 0.109 247.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.111 229.2
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.113 332.6
GaSe (mp-1943) <0 0 1> <1 1 -1> 0.114 212.8
CdS (mp-672) <1 0 0> <0 1 0> 0.117 199.5
Te2Mo (mp-602) <1 0 0> <1 0 -1> 0.125 166.1
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.130 339.6
Te2W (mp-22693) <1 0 0> <0 0 1> 0.132 97.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.136 194.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.137 229.2
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.142 123.4
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.153 229.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
104 39 45 0 -4 0
39 125 40 0 -0 0
45 40 100 0 6 0
0 0 0 31 0 3
-4 -0 6 0 21 0
0 0 0 3 0 28
Compliance Tensor Sij (10-12Pa-1)
12.7 -2.4 -4.9 0 3.6 0
-2.4 9.6 -2.8 0 0.4 0
-4.9 -2.8 13.5 0 -4.5 0
0 0 0 32.3 0 -3.3
3.6 0.4 -4.5 0 50.4 0
0 0 0 -3.3 0 36.6
Shear Modulus GV
30 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
64 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Eu2SiO4 (mp-554546) 0.1498 0.000 3
Ca2SiO4 (mp-4180) 0.1884 0.035 3
Sr2GeO4 (mp-542085) 0.2204 0.001 3
Ba2CoO4 (mp-19625) 0.1860 0.000 3
Sr2SiO4 (mp-18510) 0.1959 0.000 3
KSrVO4 (mp-628859) 0.3985 0.000 4
SrTlPS4 (mp-17090) 0.3967 0.000 4
SrCaSiO4 (mp-554006) 0.3990 0.019 4
NaNdSiO4 (mp-13774) 0.3338 0.000 4
NaLaSiO4 (mp-1020648) 0.3485 0.000 4
TlBr2 (mp-27398) 0.7022 0.000 2
InI2 (mp-29312) 0.6347 0.000 2
GaBr2 (mp-650841) 0.5756 0.010 2
GaCl2 (mp-568848) 0.6905 0.000 2
GaBr2 (mp-28384) 0.6549 0.000 2
SrLaTl(AsO4)2 (mp-685195) 0.4951 0.000 5
K2HoPWO8 (mp-565678) 0.5278 0.000 5
K2YbMoPO8 (mp-565817) 0.5187 0.000 5
K2BiMoPO8 (mp-566924) 0.5277 0.000 5
K2BiPWO8 (mp-566769) 0.5226 0.001 5
Na2LiCaVP2O9 (mp-763838) 0.7341 0.090 6
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
-7.5094 eV
Corrected Energy
-221.5012 eV
-221.5012 eV = -210.2646 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 2625
  • 15450
Submitted by
User remarks:
  • High pressure experimental phase
  • Dibarium titanate - beta

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)