material

BiO2

ID:

mp-557993

DOI:

10.17188/1270113


Tags: Dibismuth tetraoxide

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
-1.479 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
8.95 g/cm3

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

Decomposes To
Stable
Band Gap
1.160 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

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]
C (mp-48) <1 1 1> <1 0 0> 0.009 269.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.010 149.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.013 179.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.013 119.9
ZrO2 (mp-2858) <0 1 0> <1 1 -1> 0.024 279.1
AlN (mp-661) <1 0 0> <1 0 0> 0.024 329.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.030 30.0
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.037 198.9
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.039 271.0
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.041 222.3
C (mp-48) <1 0 1> <0 0 1> 0.044 198.9
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.045 222.3
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.045 189.6
AlN (mp-661) <1 1 1> <1 0 -1> 0.046 254.9
BN (mp-984) <1 0 0> <1 0 0> 0.051 329.8
TiO2 (mp-390) <1 0 1> <1 0 0> 0.072 119.9
Te2W (mp-22693) <1 0 1> <0 0 1> 0.073 198.9
Al (mp-134) <1 1 1> <1 1 0> 0.074 222.3
Te2W (mp-22693) <0 1 0> <1 0 1> 0.074 161.6
Cu (mp-30) <1 1 0> <1 0 0> 0.075 329.8
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.077 66.3
LiNbO3 (mp-3731) <0 0 1> <1 0 -1> 0.079 191.2
BN (mp-984) <1 0 1> <0 0 1> 0.080 198.9
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.081 271.0
SiO2 (mp-6930) <1 1 1> <1 0 -1> 0.083 318.7
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.088 209.9
ZrO2 (mp-2858) <1 0 1> <1 0 -1> 0.096 127.5
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.097 271.0
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.100 161.6
SiC (mp-11714) <1 0 1> <1 0 0> 0.101 359.8
BN (mp-984) <0 0 1> <0 1 1> 0.101 284.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.104 198.9
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.107 284.4
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.109 329.8
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.114 149.9
Cu (mp-30) <1 0 0> <0 1 0> 0.117 271.0
Mg (mp-153) <1 0 1> <1 0 -1> 0.120 191.2
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.124 222.3
C (mp-48) <1 1 0> <1 0 0> 0.125 269.9
Au (mp-81) <1 0 0> <0 0 1> 0.126 265.2
CdS (mp-672) <1 1 1> <1 0 -1> 0.129 318.7
GaSe (mp-1943) <0 0 1> <1 0 0> 0.132 329.8
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.135 222.3
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.135 284.4
SiC (mp-11714) <1 1 0> <1 0 1> 0.136 161.6
C (mp-66) <1 0 0> <0 0 1> 0.136 265.2
SiC (mp-7631) <1 1 0> <1 0 1> 0.143 80.8
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.144 329.8
LiTaO3 (mp-3666) <0 0 1> <1 0 -1> 0.144 191.2
C (mp-66) <1 1 1> <0 1 1> 0.144 284.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
129 45 30 0 -38 0
45 137 51 0 -1 0
30 51 136 0 -52 0
0 0 0 60 0 -3
-38 -1 -52 0 33 0
0 0 0 -3 0 21
Compliance Tensor Sij (10-12Pa-1)
47.6 -35.1 54.8 0 137.2 0
-35.1 36.6 -49.8 0 -115.4 0
54.8 -49.8 89 0 197.8 0
0 0 0 16.6 0 2.3
137.2 -115.4 197.8 0 487.1 0
0 0 0 2.3 0 48.8
Shear Modulus GV
41 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
36.18
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Bi O
Final Energy/Atom
-5.5951 eV
Corrected Energy
-72.7600 eV
-72.7600 eV = -67.1417 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 79500

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)