material

Bi2O3

ID:

mp-1017552

DOI:

10.17188/1349839


Tags: Dibismuth trioxide

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
NM
Formation Energy / Atom
-1.571 eV

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

Energy Above Hull / Atom
0.071 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
9.86 g/cm3

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

Decomposes To
Bi2O3
Band Gap
1.419 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

Electronic Structure

Topological data for ICSD ID 186365 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 233.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 91.2
Mg (mp-153) <1 0 1> <1 1 1> 170.0
CdWO4 (mp-19387) <1 0 0> <1 0 0> 93.4
C (mp-48) <1 1 0> <1 0 0> 233.6
Si (mp-149) <1 1 1> <0 0 1> 52.1
NaCl (mp-22862) <1 1 1> <0 0 1> 169.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 208.5
Si (mp-149) <1 0 0> <0 0 1> 208.5
Cu (mp-30) <1 1 1> <0 0 1> 91.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 52.1
GaN (mp-804) <0 0 1> <0 0 1> 117.3
InP (mp-20351) <1 1 1> <0 0 1> 247.6
Ga2O3 (mp-886) <1 0 1> <1 0 1> 321.0
SiC (mp-11714) <0 0 1> <0 0 1> 156.4
GaP (mp-2490) <1 1 1> <0 0 1> 52.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 257.0
SiC (mp-7631) <0 0 1> <0 0 1> 156.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 325.7
PbS (mp-21276) <1 1 1> <0 0 1> 247.6
Au (mp-81) <1 1 1> <0 0 1> 91.2
TiO2 (mp-390) <1 1 1> <0 0 1> 273.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 143.3
Ag (mp-124) <1 1 0> <0 0 1> 195.4
WSe2 (mp-1821) <1 0 0> <1 1 0> 202.3
PbS (mp-21276) <1 1 0> <1 1 0> 202.3
TiO2 (mp-2657) <1 0 1> <1 0 0> 257.0
BN (mp-984) <1 1 1> <0 0 1> 169.4
InSb (mp-20012) <1 1 0> <0 0 1> 312.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 52.1
MgF2 (mp-1249) <1 1 1> <0 0 1> 91.2
CsI (mp-614603) <1 1 0> <0 0 1> 260.6
CdTe (mp-406) <1 1 0> <0 0 1> 312.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 169.4
Al (mp-134) <1 0 0> <1 0 1> 214.0
YAlO3 (mp-3792) <1 0 1> <1 0 1> 294.2
ZnO (mp-2133) <1 0 1> <1 0 0> 140.2
CdWO4 (mp-19387) <1 1 0> <0 0 1> 325.7
Cu (mp-30) <1 0 0> <1 1 1> 297.6
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 303.7
Au (mp-81) <1 1 0> <0 0 1> 195.4
LaF3 (mp-905) <1 0 1> <0 0 1> 208.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 52.1
ZrO2 (mp-2858) <1 1 1> <1 1 0> 202.3
CdS (mp-672) <1 0 1> <1 1 1> 297.6
Ag (mp-124) <1 1 1> <0 0 1> 91.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 117.3
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 208.5
MgO (mp-1265) <1 0 0> <1 0 0> 257.0
AlN (mp-661) <1 0 0> <1 1 1> 127.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 112 89 25 0 0
112 179 89 -25 0 0
89 89 137 0 0 0
25 -25 0 42 0 0
0 0 0 0 42 25
0 0 0 0 25 34
Compliance Tensor Sij (10-12Pa-1)
15.9 -10.2 -3.7 -15.3 0.0 0.0
-10.2 15.9 -3.7 15.3 -0.0 0.0
-3.7 -3.7 12.1 0.0 -0.0 -0.0
-15.3 15.3 0.0 41.9 0.0 -0.0
0.0 -0.0 -0.0 0.0 41.9 -30.6
0.0 0.0 -0.0 -0.0 -30.6 52.2
Shear Modulus GV
37 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
117 GPa
Elastic Anisotropy
3.13
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Hf(CuP)2 (mp-15986) 0.1758 0.000 3
Eu(MgSb)2 (mp-582736) 0.1602 0.000 3
Sm(MgSb)2 (mp-1068052) 0.1064 0.027 3
U(CuAs)2 (mp-1069723) 0.1506 0.114 3
U(CuP)2 (mp-21478) 0.1558 0.000 3
Li6Mn(FeO3)2 (mp-764386) 0.3754 0.059 4
LiFeCuS2 (mp-755288) 0.3768 0.124 4
U2N3 (mp-990378) 0.1683 0.016 2
Pu2O3 (mp-21423) 0.1723 0.091 2
Ce2O3 (mp-2721) 0.1813 0.044 2
U2N3 (mp-973) 0.1641 0.016 2
Th2N3 (mp-1940) 0.1880 0.120 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Six glasses with molar composition of (100x) KS2xBiT (where KS2 is potassium disilicate (K2O2SiO2) and x=10, 20, 30, 40, 45, and 50) and BiT corresponds to 2Bi2O3. 3TiO2 (Bi4Ti3O12) were prepar [...]
The analytical grade PbO, MgO, NiO, Nb2O5, TiO2, CuO, ZnO and Fe2O3 were used as raw materials. PMZNT perovskite powder was synthesized by two step calcinations as reported in reference [9]. The colum [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Bi2O3.

Text computed by synthesisproject.org.

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
-5.6834 eV
Corrected Energy
-30.4780 eV
Uncorrected energy = -28.4170 eV Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV Corrected energy = -30.4780 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 186365
Submitted by
User remarks:
  • Dibismuth trioxide

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)