material

B6O

ID:

mp-1346

DOI:

10.17188/1189603


Tags: Boron oxide (13/2) Boron oxide (6/1)

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
-0.809 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
2.60 g/cm3

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

Decomposes To
Stable
Band Gap
1.852 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.015 75.6
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.015 126.0
C (mp-48) <0 0 1> <0 0 1> 0.029 100.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.036 25.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.041 75.6
AlN (mp-661) <1 0 0> <1 1 1> 0.054 235.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.057 176.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.057 75.6
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.063 115.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.072 176.3
AlN (mp-661) <0 0 1> <0 0 1> 0.073 25.2
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.074 142.1
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.074 199.3
SiC (mp-11714) <1 1 1> <0 0 1> 0.078 277.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.085 302.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.099 100.8
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.103 199.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.116 75.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.122 25.2
GaN (mp-804) <0 0 1> <0 0 1> 0.122 226.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.122 226.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.133 25.2
GaTe (mp-542812) <1 0 0> <1 0 0> 0.146 132.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.155 327.5
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.168 265.8
TiO2 (mp-390) <1 1 0> <1 0 0> 0.194 265.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.205 75.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.207 302.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.224 327.5
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.227 115.1
LiF (mp-1138) <1 1 0> <1 0 0> 0.231 332.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.235 226.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.238 302.3
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.239 327.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.257 132.9
C (mp-66) <1 0 0> <1 0 0> 0.286 265.8
TePb (mp-19717) <1 1 0> <0 0 1> 0.287 302.3
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.302 265.8
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.304 284.2
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.305 151.2
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.322 332.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.329 176.3
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.360 332.2
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.364 327.5
Ge (mp-32) <1 1 1> <0 0 1> 0.377 176.3
AlN (mp-661) <1 1 0> <1 0 0> 0.402 132.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.406 199.3
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.455 230.2
TiO2 (mp-390) <1 1 1> <0 0 1> 0.461 277.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.477 327.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
586 124 49 23 0 0
124 586 49 -23 0 0
49 49 456 -0 0 0
23 -23 -0 178 0 0
0 0 0 0 178 23
0 0 0 0 23 231
Compliance Tensor Sij (10-12Pa-1)
1.8 -0.4 -0.2 -0.3 0 0
-0.4 1.8 -0.2 0.3 0 0
-0.2 -0.2 2.2 0 0 0
-0.3 0.3 0 5.7 0 0
0 0 0 0 5.7 -0.6
0 0 0 0 -0.6 4.4
Shear Modulus GV
211 GPa
Bulk Modulus KV
230 GPa
Shear Modulus GR
204 GPa
Bulk Modulus KR
224 GPa
Shear Modulus GVRH
207 GPa
Bulk Modulus KVRH
227 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.15

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.69 0.11 0.26
0.11 5.61 0.19
0.26 0.19 5.95
Dielectric Tensor εij (total)
6.40 -0.00 -0.01
-0.00 6.41 -0.01
-0.01 -0.01 6.39
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.75
Polycrystalline dielectric constant εpoly
(total)
6.40
Refractive Index n
2.40
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: B O
Final Energy/Atom
-7.1383 eV
Corrected Energy
-101.3402 eV
-101.3402 eV = -99.9356 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 656230
  • 656231
  • 615112
  • 71065
  • 71066
  • 82879

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)