material

Bi2O3

ID:

mp-23262

DOI:

10.17188/1199373


Tags: Dibismuth trioxide - alpha Bismite Dibismuth(III) oxide - alpha Bismuth oxide - alpha

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
-1.660 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
9.06 g/cm3

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

Decomposes To
Stable
Band Gap
2.187 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
P21/c [14]
Hall
-P 2ybc
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]
ZrO2 (mp-2858) <1 1 0> <0 1 1> 0.014 320.7
Au (mp-81) <1 1 0> <0 0 1> 0.018 49.1
Cu (mp-30) <1 1 0> <0 0 1> 0.021 147.3
DyScO3 (mp-31120) <1 0 0> <0 1 1> 0.021 320.7
Ag (mp-124) <1 1 0> <0 0 1> 0.025 49.1
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.028 224.2
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.031 224.2
ZrO2 (mp-2858) <1 1 1> <0 1 0> 0.033 206.4
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.034 147.3
TbScO3 (mp-31119) <1 0 0> <0 1 1> 0.038 320.7
BaTiO3 (mp-5986) <1 0 0> <1 0 -1> 0.038 251.5
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.041 224.2
InP (mp-20351) <1 0 0> <0 0 1> 0.042 245.5
C (mp-48) <0 0 1> <0 1 0> 0.044 165.1
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.046 224.2
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.047 224.2
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.050 278.7
SiC (mp-8062) <1 0 0> <0 1 0> 0.050 288.9
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.052 330.2
AlN (mp-661) <0 0 1> <0 0 1> 0.058 343.7
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.066 343.7
AlN (mp-661) <1 0 0> <0 1 0> 0.068 206.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.069 311.5
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.077 128.3
C (mp-48) <1 0 1> <0 1 1> 0.080 256.6
C (mp-66) <1 0 0> <1 1 1> 0.081 101.7
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.083 247.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.089 311.5
GdScO3 (mp-5690) <1 0 0> <0 1 1> 0.090 320.7
YVO4 (mp-19133) <1 1 1> <1 0 -1> 0.091 251.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.093 311.5
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.097 224.2
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.099 192.4
GaSe (mp-1943) <0 0 1> <1 0 1> 0.102 278.7
Te2W (mp-22693) <0 0 1> <0 1 0> 0.104 330.2
ZnO (mp-2133) <0 0 1> <1 0 -1> 0.104 314.4
Ge(Bi3O5)4 (mp-23352) <1 1 0> <0 0 1> 0.108 147.3
Te2W (mp-22693) <0 1 1> <0 0 1> 0.114 294.6
InP (mp-20351) <1 1 1> <0 0 1> 0.116 245.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.118 343.7
CdS (mp-672) <0 0 1> <0 0 1> 0.121 245.5
AlN (mp-661) <1 1 1> <0 0 1> 0.122 196.4
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.125 330.2
Mg (mp-153) <1 1 0> <0 1 1> 0.126 256.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.133 245.5
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.134 224.2
TiO2 (mp-390) <1 0 1> <1 0 0> 0.134 311.5
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.138 123.8
WS2 (mp-224) <0 0 1> <0 1 0> 0.138 123.8
TiO2 (mp-2657) <1 0 0> <1 1 -1> 0.139 150.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
134 23 47 0 -12 0
23 65 43 0 -2 0
47 43 97 0 -10 0
0 0 0 39 0 -5
-12 -2 -10 0 34 0
0 0 0 -5 0 26
Compliance Tensor Sij (10-12Pa-1)
9.2 -0.5 -4 0 2.2 0
-0.5 21.6 -9.4 0 -1.5 0
-4 -9.4 16.7 0 2.8 0
0 0 0 26.1 0 5.3
2.2 -1.5 2.8 0 31.2 0
0 0 0 5.3 0 40.3
Shear Modulus GV
32 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
54 GPa
Elastic Anisotropy
0.87
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: O Bi
Final Energy/Atom
-5.7529 eV
Corrected Energy
-123.4850 eV
-123.4850 eV = -115.0575 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15072
  • 260800
  • 2374
  • 168806
  • 94229
  • 94230
  • 94231

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)