material

Ba2LaTaO6

ID:

mp-557713

DOI:

10.17188/1269969


Tags: Dibarium lanthanum tantalum oxide - LT

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
-3.524 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
6.91 g/cm3

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

Decomposes To
Ba2LaTaO6
Band Gap
3.631 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 ↑ ↓

  • 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]
GaN (mp-804) <1 0 0> <1 0 1> 0.002 185.6
GaN (mp-804) <1 1 0> <1 0 -1> 0.002 320.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 -1> 0.006 160.3
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.013 190.8
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.015 326.9
GaP (mp-2490) <1 0 0> <1 1 -1> 0.021 151.8
InAs (mp-20305) <1 0 0> <0 0 1> 0.021 38.2
CaF2 (mp-2741) <1 0 0> <1 1 -1> 0.022 151.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.024 38.2
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.025 326.9
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.030 65.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.033 343.5
LiF (mp-1138) <1 1 0> <1 0 -1> 0.035 213.8
SiC (mp-7631) <1 0 1> <0 0 1> 0.038 190.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.040 38.2
NdGaO3 (mp-3196) <1 1 0> <1 1 -1> 0.040 303.7
C (mp-48) <0 0 1> <0 1 1> 0.042 132.1
SiC (mp-11714) <0 0 1> <0 1 1> 0.045 66.1
GaN (mp-804) <1 1 1> <0 0 1> 0.046 152.7
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.047 92.8
SiC (mp-7631) <0 0 1> <0 1 1> 0.049 66.1
Mg (mp-153) <0 0 1> <0 0 1> 0.051 305.3
BN (mp-984) <1 0 0> <0 1 0> 0.052 269.7
Mg (mp-153) <1 1 0> <1 0 -1> 0.055 320.6
TeO2 (mp-2125) <1 0 0> <1 0 -1> 0.074 213.8
BN (mp-984) <1 1 0> <0 0 1> 0.074 267.2
Mg (mp-153) <1 1 1> <0 0 1> 0.080 152.7
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.081 254.3
InAs (mp-20305) <1 1 0> <1 0 -1> 0.087 53.4
TiO2 (mp-390) <1 0 0> <0 1 1> 0.095 330.4
YAlO3 (mp-3792) <1 0 0> <1 0 -1> 0.101 160.3
C (mp-66) <1 1 1> <1 0 -1> 0.102 267.2
ZnTe (mp-2176) <1 1 0> <1 0 -1> 0.104 53.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.108 305.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.109 305.3
CaCO3 (mp-3953) <0 0 1> <1 0 -1> 0.111 267.2
LiF (mp-1138) <1 0 0> <1 1 -1> 0.115 151.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.118 38.2
SiC (mp-7631) <1 0 0> <1 0 1> 0.121 92.8
Ni (mp-23) <1 0 0> <1 0 0> 0.123 261.5
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.126 185.6
SiC (mp-11714) <1 1 0> <1 0 0> 0.133 326.9
Mg (mp-153) <1 0 1> <0 1 1> 0.142 132.1
C (mp-66) <1 1 0> <1 0 -1> 0.143 53.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.152 190.8
CaCO3 (mp-3953) <1 1 0> <1 1 -1> 0.155 151.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.156 38.2
CdSe (mp-2691) <1 1 1> <1 0 -1> 0.157 267.2
SiC (mp-8062) <1 1 0> <1 0 -1> 0.158 53.4
SiC (mp-7631) <1 1 0> <1 0 -1> 0.164 160.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
209 65 82 0 5 0
65 189 103 0 -8 0
82 103 197 0 3 0
0 0 0 53 0 -0
5 -8 3 0 46 0
0 0 0 -0 0 34
Compliance Tensor Sij (10-12Pa-1)
5.9 -1 -1.9 0 -0.7 0
-1 7.7 -3.6 0 1.6 0
-1.9 -3.6 7.8 0 -0.9 0
0 0 0 19 0 0.1
-0.7 1.6 -0.9 0 22.2 0
0 0 0 0.1 0 29.6
Shear Modulus GV
49 GPa
Bulk Modulus KV
122 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
121 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Ba_sv La Ta_pv O
Final Energy/Atom
-8.1270 eV
Corrected Energy
-170.9684 eV
-170.9684 eV = -162.5409 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160168

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)