material

B2O3

ID:

mp-306

DOI:

10.17188/1204987


Tags: Boron oxide Diboron oxide

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
-2.813 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
2.34 g/cm3

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

Decomposes To
Stable
Band Gap
6.302 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
P3121 [152]
Hall
P 31 2"
Point Group
32
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]
PbSe (mp-2201) <1 1 1> <0 0 1> 0.000 67.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.000 67.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.000 67.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.000 155.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.001 318.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.001 67.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.002 310.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.002 50.4
TiO2 (mp-390) <1 0 1> <0 0 1> 0.003 318.9
Ag (mp-124) <1 0 0> <1 0 0> 0.003 155.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.003 310.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.005 67.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.007 349.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.007 310.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.007 349.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.009 349.3
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.009 116.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.010 349.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.011 116.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.012 218.2
Au (mp-81) <1 0 0> <1 0 0> 0.012 155.2
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.013 253.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.014 349.3
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.014 211.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.016 38.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.018 194.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.019 349.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.021 268.6
GaN (mp-804) <0 0 1> <0 0 1> 0.021 117.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.023 268.6
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.027 155.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.029 268.6
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.029 251.8
Ni (mp-23) <1 0 0> <1 0 0> 0.032 194.0
CdS (mp-672) <0 0 1> <0 0 1> 0.033 201.4
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.033 296.0
C (mp-66) <1 1 1> <0 0 1> 0.034 67.1
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.036 251.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.037 268.6
Te2W (mp-22693) <0 0 1> <1 0 1> 0.038 338.3
ZnO (mp-2133) <1 1 1> <0 0 1> 0.038 251.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.039 155.2
Cu (mp-30) <1 1 1> <0 0 1> 0.040 67.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.041 67.1
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.043 194.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.044 310.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.048 67.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.050 268.6
BN (mp-984) <1 0 0> <0 0 1> 0.050 134.3
Te2Mo (mp-602) <1 1 0> <1 1 1> 0.053 277.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
142 35 1 10 0 0
35 142 1 -10 -0 0
1 1 30 0 0 0
10 -10 0 29 0 -0
0 -0 0 0 29 10
0 0 0 -0 10 54
Compliance Tensor Sij (10-12Pa-1)
7.8 -2.2 -0.3 -3.5 0 0
-2.2 7.8 -0.3 3.5 0 0
-0.3 -0.3 33.2 0 0 0
-3.5 3.5 0 37 0 0
0 0 0 0 37 -7.1
0 0 0 0 -7.1 20
Shear Modulus GV
41 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
23 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
2.52
Poisson's Ratio
0.10

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.72 0.00 0.00
-0.00 2.72 0.00
-0.00 -0.00 2.71
Dielectric Tensor εij (total)
4.90 0.00 0.00
0.00 4.90 -0.00
0.00 -0.00 4.56
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.72
Polycrystalline dielectric constant εpoly
(total)
4.79
Refractive Index n
1.65
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: B O
Final Energy/Atom
-8.0246 eV
Corrected Energy
-126.6899 eV
-126.6899 eV = -120.3693 eV (uncorrected energy) - 6.3206 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36066
  • 16021
  • 51575

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)