material

Bi2O3

ID:

mp-23195

DOI:

10.17188/1199315


Tags: Bismuth oxide - beta Dibismuth trioxide - beta, defective fluorite structure

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
-1.637 eV

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

Energy Above Hull / Atom
0.023 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
8.29 g/cm3

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

Decomposes To
Bi2O3
Band Gap
1.658 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
P421c [114]
Hall
P 4 2n
Point Group
42m
Crystal System
tetragonal

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]
SiC (mp-8062) <1 0 0> <0 0 1> 0.000 326.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.000 326.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.000 130.4
Al (mp-134) <1 0 0> <0 0 1> 0.000 65.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.000 260.8
Cu (mp-30) <1 0 0> <0 0 1> 0.001 65.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.002 65.2
Al (mp-134) <1 1 0> <1 0 0> 0.002 46.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.002 326.0
Ni (mp-23) <1 1 0> <1 0 0> 0.003 138.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.005 326.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.007 65.2
AlN (mp-661) <1 0 1> <0 0 1> 0.007 195.6
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.008 231.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.008 46.2
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.008 323.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.009 231.2
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.012 46.2
C (mp-48) <1 0 1> <0 0 1> 0.013 260.8
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.015 184.7
CdTe (mp-406) <1 1 0> <1 1 1> 0.015 184.7
NaCl (mp-22862) <1 1 0> <1 0 0> 0.016 46.2
TePb (mp-19717) <1 1 0> <1 1 1> 0.016 184.7
CdS (mp-672) <1 0 0> <1 0 1> 0.018 319.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.019 323.7
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.019 323.7
InSb (mp-20012) <1 1 0> <1 1 1> 0.020 184.7
GaAs (mp-2534) <1 1 0> <1 0 0> 0.021 46.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.023 65.2
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.028 319.8
GaAs (mp-2534) <1 0 0> <0 0 1> 0.035 65.2
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.036 46.2
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.037 46.2
Ge (mp-32) <1 1 0> <1 0 0> 0.040 46.2
MgO (mp-1265) <1 1 0> <1 0 0> 0.040 277.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.044 323.7
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.044 46.2
CdS (mp-672) <1 0 1> <1 0 0> 0.044 231.2
CdS (mp-672) <1 1 1> <0 0 1> 0.044 260.8
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.045 277.5
LiF (mp-1138) <1 1 1> <1 0 0> 0.045 231.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.046 65.2
C (mp-66) <1 0 0> <1 0 1> 0.046 319.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.046 231.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.047 231.2
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.047 261.6
Mg (mp-153) <1 0 1> <1 0 0> 0.048 323.7
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.052 159.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.053 231.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.054 65.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 2 2 0 0 0
2 49 11 0 0 0
2 11 49 0 0 0
0 0 0 28 0 0
0 0 0 0 23 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
17.7 -0.7 -0.7 0 0 0
-0.7 21.4 -4.8 0 0 0
-0.7 -4.8 21.4 0 0 0
0 0 0 36.2 0 0
0 0 0 0 43 0
0 0 0 0 0 43
Shear Modulus GV
24 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.08

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
9
U Values
--
Pseudopotentials
VASP PAW: O Bi
Final Energy/Atom
-5.7302 eV
Corrected Energy
-123.0310 eV
-123.0310 eV = -114.6035 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 62979
  • 168812
  • 417638

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)