material

Bi2O5
ID:

mvc-8880
DOI:

10.17188/1323234

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
-1.066 eV

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

Energy Above Hull / Atom
0.202 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
7.18 g/cm3

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

Decomposes To
BiO2 + O2
Band Gap
0.237 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 2yn
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
DyScO3 (mp-31120) <0 0 1> <0 1 0> 218.1
DyScO3 (mp-31120) <0 1 0> <0 0 1> 174.4
DyScO3 (mp-31120) <0 1 1> <0 1 0> 218.1
DyScO3 (mp-31120) <1 1 0> <1 0 -1> 253.5
DyScO3 (mp-31120) <1 1 1> <0 1 0> 218.1
KTaO3 (mp-3614) <1 0 0> <0 1 0> 348.9
KTaO3 (mp-3614) <1 1 0> <0 1 0> 348.9
CdS (mp-672) <0 0 1> <0 0 1> 232.6
CdS (mp-672) <1 0 0> <0 1 0> 87.2
CdS (mp-672) <1 0 1> <0 1 0> 305.3
CdS (mp-672) <1 1 1> <0 1 1> 218.1
LiF (mp-1138) <1 0 0> <0 1 1> 218.1
LiF (mp-1138) <1 1 0> <1 1 0> 210.7
Te2W (mp-22693) <0 0 1> <1 0 1> 134.2
Te2W (mp-22693) <0 1 1> <0 1 0> 174.5
YVO4 (mp-19133) <0 0 1> <0 1 1> 218.1
TePb (mp-19717) <1 1 1> <0 1 0> 218.1
Te2Mo (mp-602) <0 0 1> <0 1 1> 218.1
Te2Mo (mp-602) <1 0 1> <0 1 1> 218.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 -1> 190.2
GaSe (mp-1943) <0 0 1> <0 1 0> 305.3
BN (mp-984) <1 0 1> <0 1 1> 218.1
BN (mp-984) <1 1 0> <0 1 0> 174.5
BN (mp-984) <1 1 1> <0 1 0> 174.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 95.9
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 290.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 232.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 174.4
MoS2 (mp-1434) <1 1 0> <0 0 1> 116.3
Al (mp-134) <1 0 0> <0 1 0> 348.9
Al (mp-134) <1 1 0> <0 1 0> 348.9
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 218.1
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 287.7
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 218.1
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 348.9
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 174.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 232.6
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 218.1
AlN (mp-661) <0 0 1> <0 1 0> 218.1
AlN (mp-661) <1 0 0> <0 0 1> 174.4
AlN (mp-661) <1 0 1> <0 1 0> 218.1
AlN (mp-661) <1 1 0> <0 1 0> 218.1
AlN (mp-661) <1 1 1> <0 0 1> 58.1
CeO2 (mp-20194) <1 1 0> <0 0 1> 174.4
TeO2 (mp-2125) <0 0 1> <0 1 0> 218.1
TeO2 (mp-2125) <0 1 1> <0 1 0> 218.1
TeO2 (mp-2125) <1 0 0> <1 0 0> 287.7
BaF2 (mp-1029) <1 1 0> <1 0 0> 287.7
BaF2 (mp-1029) <1 1 1> <1 0 0> 287.7
SiC (mp-7631) <0 0 1> <0 1 0> 130.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YMn(WO4)2 (mvc-703) 0.5634 0.058 4
Na2W(OF2)2 (mp-541649) 0.5128 0.000 4
Na2Ca3Ta2O9 (mp-558033) 0.5734 0.068 4
Na3Mo(OF)3 (mp-18753) 0.4603 0.000 4
LiV(OF)2 (mp-764229) 0.4660 0.027 4
FeO2 (mvc-15000) 0.5813 0.242 2
SbO2 (mvc-5746) 0.5099 0.155 2
VO2 (mp-777858) 0.5954 0.082 2
ZrO2 (mp-775935) 0.5453 0.087 2
Fe3S4 (mp-850032) 0.6394 0.182 2
TaSbO4 (mp-647226) 0.4259 0.171 3
InSnBr3 (mp-998398) 0.5550 0.016 3
MnWO4 (mp-19407) 0.5539 0.000 3
Li2VF6 (mp-767649) 0.5580 0.044 3
Ba4Ta2O9 (mp-769394) 0.5562 0.039 3
LaTaZnCrO6 (mvc-9887) 0.7020 0.147 5
Li4Mn2TeWO12 (mp-768044) 0.7076 0.059 5
Li4Fe2TeWO12 (mp-768021) 0.6795 0.075 5
Li4Cr2TeWO12 (mp-775566) 0.6781 0.080 5
NaLaMnWO6 (mp-25027) 0.7044 0.000 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

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Bi O
Final Energy/Atom
-5.1989 eV
Corrected Energy
-159.6148 eV
-159.6148 eV = -145.5690 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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User remarks:
  • ion_substituition

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)