material

Ba2YNbO6

ID:

mp-7251

DOI:

10.17188/1287621


Tags: Dibarium yttrium niobate Perovskite, double

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
Unknown
Formation Energy / Atom
-3.462 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
5.84 g/cm3

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

Decomposes To
Stable
Band Gap
2.851 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

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
Al (mp-134) <1 1 0> <1 1 0> 0.000 207.5
Al (mp-134) <1 0 0> <1 0 0> 0.000 146.7
Ag (mp-124) <1 0 0> <1 0 0> 0.007 293.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.008 207.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.009 146.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.033 293.4
Ni (mp-23) <1 1 0> <1 1 0> 0.034 103.7
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.041 127.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.042 103.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.044 73.4
Au (mp-81) <1 0 0> <1 0 0> 0.053 293.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.079 220.1
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.080 254.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.107 293.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.111 127.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.113 103.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.119 73.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.130 73.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.164 293.4
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.188 293.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.188 127.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.236 103.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.249 73.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.251 146.7
Ge (mp-32) <1 0 0> <1 0 0> 0.285 293.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.288 146.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.300 103.7
Si (mp-149) <1 0 0> <1 0 0> 0.303 146.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.354 207.5
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.360 220.1
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.412 207.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.454 293.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.464 293.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.474 220.1
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.532 207.5
BN (mp-984) <0 0 1> <1 0 0> 0.738 220.1
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.751 220.1
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.757 220.1
C (mp-66) <1 1 1> <1 0 0> 0.763 220.1
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.814 146.7
InP (mp-20351) <1 1 0> <1 1 0> 0.825 103.7
GaTe (mp-542812) <1 0 1> <1 0 0> 0.834 293.4
InP (mp-20351) <1 0 0> <1 0 0> 0.870 73.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.908 146.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.972 293.4
Te2W (mp-22693) <0 1 1> <1 0 0> 1.091 293.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 1.119 146.7
Al2O3 (mp-1143) <1 1 0> <1 0 0> 1.208 220.1
InAs (mp-20305) <1 1 0> <1 1 0> 1.357 103.7
InAs (mp-20305) <1 0 0> <1 0 0> 1.430 73.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
266 68 68 0 0 0
68 266 68 0 0 0
68 68 266 0 0 0
0 0 0 65 0 0
0 0 0 0 65 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
4.2 -0.8 -0.8 0 0 0
-0.8 4.2 -0.8 0 0 0
-0.8 -0.8 4.2 0 0 0
0 0 0 15.4 0 0
0 0 0 0 15.4 0
0 0 0 0 0 15.4
Shear Modulus GV
79 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
134 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
134 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.26

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2YSbO6 (mp-6492) 0.0010 0.000 4
Ba2DySbO6 (mp-6192) 0.0035 0.000 4
Ba2DyNbO6 (mp-12640) 0.0034 0.000 4
Ba2HoTaO6 (mp-13001) 0.0026 0.001 4
Sr2HoReO6 (mp-7888) 0.0003 0.073 4
La2O3 (mp-33032) 0.1542 0.889 2
Sr3N2 (mp-1013529) 0.1542 0.557 2
Sr3As2 (mp-1013559) 0.1542 0.370 2
Ca3P2 (mp-1013547) 0.1542 0.143 2
Ba3P2 (mp-1013551) 0.1542 0.447 2
K3WF6 (mp-555403) 0.1341 0.000 3
Eu3WO6 (mp-770564) 0.1200 0.071 3
Eu3TaO6 (mp-21406) 0.0480 0.048 3
LiUO3 (mp-545712) 0.1384 0.209 3
BaBiO3 (mp-23438) 0.0999 0.024 3
BaLaMnMoO6 (mp-40356) 0.0705 0.155 5
BaLiPrTeO6 (mp-41219) 0.0558 0.020 5
BaLaTaMnO6 (mp-41283) 0.0629 0.092 5
BaLiLaTeO6 (mp-40189) 0.0488 0.005 5
BaSrLaBiO6 (mp-40802) 0.0102 0.248 5
Ba3LaZnReWO12 (mp-705508) 0.6534 0.059 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
28
U Values
--
Pseudopotentials
VASP PAW: O Y_sv Nb_pv Ba_sv
Final Energy/Atom
-8.0460 eV
Corrected Energy
-84.6740 eV
-84.6740 eV = -80.4602 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
4.10 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
4.10 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
5.15 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
5.15 eV
derivative discontinuity
functional
GLLB-SC
1.05 eV

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ICSD IDs
  • 172407

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)