material

BaNb4O6
ID:

mp-505517
DOI:

10.17188/1262566

Tags: Barium niobium oxide (1/4/6)

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
NM
Formation Energy / Atom
-2.737 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
6.72 g/cm3

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

Decomposes To
Stable
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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 42006 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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%)

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]
NaCl (mp-22862) <1 0 0> <0 0 1> 0.000 162.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.001 144.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.001 36.0
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.033 276.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.044 18.0
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.068 118.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.083 378.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.102 162.0
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.127 140.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.134 281.8
C (mp-48) <0 0 1> <1 0 0> 0.139 105.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.144 342.1
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.148 348.7
CdS (mp-672) <1 0 1> <1 0 1> 0.150 197.8
GaN (mp-804) <1 0 1> <1 1 1> 0.169 211.9
Ni (mp-23) <1 0 0> <0 0 1> 0.171 162.0
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.172 211.9
SiC (mp-11714) <0 0 1> <1 0 1> 0.181 197.8
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.189 276.9
SiC (mp-7631) <0 0 1> <1 0 1> 0.190 197.8
SiC (mp-7631) <1 0 0> <0 0 1> 0.195 234.0
InP (mp-20351) <1 0 0> <0 0 1> 0.227 36.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.229 216.0
C (mp-66) <1 1 0> <1 1 0> 0.241 199.2
C (mp-66) <1 1 1> <1 0 1> 0.251 356.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.253 144.0
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.256 158.9
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.257 158.9
InP (mp-20351) <1 1 0> <1 1 0> 0.257 49.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.261 158.9
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.262 356.0
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.263 162.0
Mg (mp-153) <0 0 1> <0 0 1> 0.278 234.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.279 140.9
BN (mp-984) <1 0 0> <0 0 1> 0.290 234.0
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.293 126.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.330 306.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.333 162.0
SiC (mp-11714) <1 0 1> <1 0 1> 0.334 197.8
BN (mp-984) <1 0 1> <1 1 0> 0.336 348.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.340 348.7
Mg (mp-153) <1 0 1> <1 1 1> 0.372 211.9
Au (mp-81) <1 1 0> <1 1 0> 0.390 49.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.397 270.0
Al (mp-134) <1 0 0> <0 0 1> 0.406 144.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.421 234.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.423 234.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.442 252.0
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.446 246.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.447 162.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
419 90 98 0 0 0
90 419 98 0 0 0
98 98 282 0 0 0
0 0 0 89 0 0
0 0 0 0 89 0
0 0 0 0 0 106
Compliance Tensor Sij (10-12Pa-1)
2.7 -0.4 -0.8 0 0 0
-0.4 2.7 -0.8 0 0 0
-0.8 -0.8 4.1 0 0 0
0 0 0 11.3 0 0
0 0 0 0 11.3 0
0 0 0 0 0 9.4
Shear Modulus GV
112 GPa
Bulk Modulus KV
188 GPa
Shear Modulus GR
106 GPa
Bulk Modulus KR
182 GPa
Shear Modulus GVRH
109 GPa
Bulk Modulus KVRH
185 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaNb7O9 (mp-505078) 0.4087 0.000 3
Ba3Nb16O23 (mp-5360) 0.2852 0.000 3
K4Nb15O24 (mp-757862) 0.3789 0.013 3
KNb4O5F (mp-549490) 0.3203 0.000 4
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: Ba_sv Nb_pv O
Final Energy/Atom
-8.9000 eV
Corrected Energy
-102.1137 eV
-102.1137 eV = -97.9000 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 42006
Submitted by
User remarks:
  • Barium niobium oxide (1/4/6)

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)