material

BiO2

ID:

mp-557993

DOI:

10.17188/1270113


Tags: High pressure experimental phase 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
-1.474 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TmTaO4 (mp-756898) 0.5483 0.017 3
ZnSnF4 (mvc-3242) 0.5684 0.022 3
EuSbO4 (mp-510637) 0.5469 0.000 3
SmSbO4 (mp-13196) 0.5564 0.000 3
BiSbO4 (mp-23018) 0.3779 0.000 3
TmCu(WO4)2 (mp-505161) 0.6929 0.035 4
LuCu(WO4)2 (mp-505162) 0.6936 0.034 4
SrLiFeF6 (mp-567062) 0.6912 0.000 4
LaFeBiO6 (mvc-9027) 0.6875 0.154 4
YCo(WO4)2 (mvc-587) 0.6830 0.125 4
SbO2 (mp-560098) 0.5336 0.001 2
SbO2 (mp-1819) 0.5339 0.002 2
SbO2 (mvc-6570) 0.6349 0.137 2
IrO3 (mp-1097041) 0.7181 0.000 2
SbO2 (mp-230) 0.6811 0.000 2
LaZnFeSbO6 (mvc-9031) 0.6866 0.069 5
LaZnFeCuO6 (mvc-9037) 0.7290 0.115 5
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: 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
Submitted by
User remarks:
  • High pressure experimental phase
  • Dibismuth tetraoxide

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)