material

B2O

ID:

mp-614006

DOI:

10.17188/1277769


Tags: Boron oxide (2/1)

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
Non-magnetic
Formation Energy / Atom
-0.712 eV

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

Energy Above Hull / Atom
0.932 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
2.25 g/cm3

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

Decomposes To
B2O3 + B6O
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
P3m1 [164]
Hall
-P 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]
LiAlO2 (mp-3427) <1 1 0> <0 0 1> -0.699 233.5
C (mp-48) <1 1 0> <0 0 1> -0.596 33.4
LiNbO3 (mp-3731) <1 1 1> <0 0 1> -0.393 261.3
LiAlO2 (mp-3427) <1 0 1> <0 0 1> -0.393 261.3
NaCl (mp-22862) <1 1 0> <0 0 1> -0.387 272.5
CdS (mp-672) <1 0 1> <0 0 1> -0.378 289.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> -0.369 127.9
MgF2 (mp-1249) <1 0 0> <0 0 1> -0.334 116.8
TePb (mp-19717) <1 0 0> <0 0 1> -0.318 216.9
TiO2 (mp-2657) <0 0 1> <0 0 1> -0.297 194.6
NaCl (mp-22862) <1 0 0> <0 0 1> -0.267 194.6
ZrO2 (mp-2858) <1 0 -1> <0 0 1> -0.266 250.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> -0.263 222.4
GaSe (mp-1943) <1 1 1> <0 0 1> -0.248 116.8
CdTe (mp-406) <1 0 0> <0 0 1> -0.247 216.9
ZnO (mp-2133) <1 0 0> <0 0 1> -0.244 194.6
BaF2 (mp-1029) <1 0 0> <0 0 1> -0.236 200.2
InSb (mp-20012) <1 0 0> <0 0 1> -0.235 216.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> -0.231 244.7
LiNbO3 (mp-3731) <1 0 0> <0 0 1> -0.220 222.4
Si (mp-149) <1 0 0> <0 0 1> -0.210 150.1
CeO2 (mp-20194) <1 0 0> <0 0 1> -0.209 150.1
GaP (mp-2490) <1 0 0> <0 0 1> -0.204 150.1
Mg (mp-153) <1 1 0> <0 0 1> -0.200 172.4
LiTaO3 (mp-3666) <1 1 0> <0 0 1> -0.195 250.2
GaN (mp-804) <1 0 1> <0 0 1> -0.187 244.7
CaF2 (mp-2741) <1 0 0> <0 0 1> -0.186 150.1
MgF2 (mp-1249) <1 1 0> <0 0 1> -0.185 144.6
Ga2O3 (mp-886) <1 1 -1> <0 0 1> -0.173 239.1
MgF2 (mp-1249) <0 0 1> <0 0 1> -0.171 194.6
ZnSe (mp-1190) <1 0 0> <0 0 1> -0.168 194.6
AlN (mp-661) <1 1 1> <0 0 1> -0.168 172.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> -0.167 177.9
SiO2 (mp-6930) <1 1 1> <0 0 1> -0.159 155.7
Al (mp-134) <1 0 0> <0 0 1> -0.148 177.9
KCl (mp-23193) <1 1 0> <0 0 1> -0.145 228.0
WSe2 (mp-1821) <1 0 0> <0 0 1> -0.142 294.7
CdWO4 (mp-19387) <1 1 0> <0 0 1> -0.142 161.3
GaAs (mp-2534) <1 0 0> <0 0 1> -0.137 194.6
BaF2 (mp-1029) <1 1 0> <0 0 1> -0.131 228.0
DyScO3 (mp-31120) <1 0 0> <0 0 1> -0.128 272.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> -0.113 189.1
Bi2Te3 (mp-34202) <1 0 1> <0 0 1> -0.112 139.0
AlN (mp-661) <1 1 0> <0 0 1> -0.108 133.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> -0.103 194.6
WS2 (mp-224) <1 0 1> <0 0 1> -0.100 322.5
Fe2O3 (mp-24972) <1 1 0> <0 0 1> -0.095 250.2
BN (mp-984) <1 1 0> <0 0 1> -0.093 33.4
CdS (mp-672) <1 1 0> <0 0 1> -0.093 294.7
Cu (mp-30) <1 0 0> <0 0 1> -0.091 66.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
34 151 2 2 0 0
151 34 2 -2 -0 0
2 2 6 0 -0 0
2 -2 0 1 0 -0
0 -0 -0 0 1 2
0 0 0 -0 2 -59
Compliance Tensor Sij (10-12Pa-1)
-1 6.5 -1.8 28.9 0 0
6.5 -1 -1.8 -28.9 0 0
-1.8 -1.8 156.3 0 0 0
28.9 -28.9 0 1707.4 0 0
0 0 0 0 1707.4 57.9
0 0 0 0 57.9 -15
Shear Modulus GV
-17 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
-8 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
-60.42
Poisson's Ratio
0.68

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: B O
Final Energy/Atom
-6.5757 eV
Corrected Energy
-40.8587 eV
-40.8587 eV = -39.4541 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41670

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)