material

Ba2YbSbO6

ID:

mp-14223

DOI:

10.17188/1190565

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Dibarium ytterbium antimony(V) oxide

Material Details

Final Magnetic Moment
-0.006 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
-1.077 eV

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

Energy Above Hull / Atom
1.748 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
5.47 g/cm3

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

Decomposes To
Ba2YbSbO6
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 122.7
AlN (mp-661) <1 1 0> <1 1 0> 245.4
CeO2 (mp-20194) <1 1 1> <1 0 0> 260.3
SiO2 (mp-6930) <1 0 0> <1 1 0> 245.4
KCl (mp-23193) <1 1 0> <1 0 0> 173.5
Te2W (mp-22693) <0 0 1> <1 1 0> 245.4
TePb (mp-19717) <1 0 0> <1 0 0> 86.8
TePb (mp-19717) <1 1 0> <1 1 0> 122.7
Ag (mp-124) <1 0 0> <1 0 0> 86.8
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 260.3
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 260.3
CdTe (mp-406) <1 0 0> <1 0 0> 86.8
CdTe (mp-406) <1 1 0> <1 1 0> 122.7
SiC (mp-7631) <1 1 0> <1 1 0> 245.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 86.8
TiO2 (mp-2657) <1 0 1> <1 0 0> 260.3
GaP (mp-2490) <1 1 1> <1 0 0> 260.3
InP (mp-20351) <1 0 0> <1 0 0> 173.5
Ni (mp-23) <1 1 1> <1 1 1> 150.3
InSb (mp-20012) <1 0 0> <1 0 0> 86.8
InSb (mp-20012) <1 1 0> <1 1 0> 122.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 260.3
Si (mp-149) <1 1 1> <1 0 0> 260.3
Au (mp-81) <1 0 0> <1 0 0> 86.8
YAlO3 (mp-3792) <0 1 1> <1 1 0> 245.4
YAlO3 (mp-3792) <1 0 1> <1 1 0> 245.4
SiC (mp-8062) <1 0 0> <1 0 0> 173.5
SiC (mp-8062) <1 1 0> <1 1 0> 245.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 86.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 86.8
MgF2 (mp-1249) <1 0 1> <1 0 0> 260.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 122.7
MgF2 (mp-1249) <1 1 1> <1 1 0> 122.7
ZnO (mp-2133) <0 0 1> <1 1 1> 150.3
CaF2 (mp-2741) <1 1 1> <1 0 0> 260.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
73 49 49 0 0 0
49 73 49 0 0 0
49 49 73 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
30.4 -12.3 -12.3 -0.0 0.0 -0.0
-12.3 30.4 -12.3 0.0 -0.0 0.0
-12.3 -12.3 30.4 0.0 0.0 0.0
-0.0 0.0 0.0 271.4 0.0 0.0
0.0 -0.0 0.0 0.0 271.4 0.0
-0.0 0.0 0.0 0.0 0.0 271.4
Shear Modulus GV
7 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
1.80
Poisson's Ratio
0.45

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaSnO3 (mp-7986) 0.0000 0.195 3
Gd3InC (mp-20501) 0.0000 1.831 3
YB2Pd7 (mp-13560) 0.0000 0.139 3
CaTiO3 (mp-5827) 0.0000 0.064 3
KCrO3 (mp-1076732) 0.0000 0.391 3
La2ReNiO6 (mp-1078601) 0.0000 0.310 4
Ba2VFeO6 (mp-1096778) 0.0000 2.427 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.746 4
Ca3Bi2 (mp-1013735) 0.0000 0.366 2
Mn4N (mp-505622) 0.0000 0.000 2
Ba3N2 (mp-1013528) 0.0000 0.679 2
Ba3P2 (mp-1013551) 0.0000 0.447 2
Sr3Bi2 (mp-1013587) 0.0000 0.372 2
BaLaMgBiO6 (mp-41414) 0.0488 0.095 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.007 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.036 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 Sb Ba_sv Yb_2
Final Energy/Atom
-4.5678 eV
Corrected Energy
-49.8916 eV
-49.8916 eV = -45.6779 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 33621
Submitted by
User remarks:
  • High pressure experimental phase
  • Dibarium ytterbium antimony(V) oxide

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)