material
Pb(BrO3)2
ID:
mp-769016
DOI:
10.17188/1298610
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.645 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 eVThe 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. |
Density5.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPb(BrO3)2 |
Band Gap3.254 eVIn 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. |
Hermann MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Band Structure
Density of States
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 0 1> | 252.6 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 360.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 360.9 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 360.9 |
| GaAs (mp-2534) | <1 0 0> | <0 1 1> | 101.1 |
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 94.4 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 324.8 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 36.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 252.6 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 288.7 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 252.6 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 110.4 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 180.4 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 360.9 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 360.9 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 283.3 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 140.7 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 288.7 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 288.7 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 108.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 324.8 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 180.4 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 283.3 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 94.4 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 180.4 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 360.9 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 108.3 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 288.7 |
| LiF (mp-1138) | <1 0 0> | <0 1 1> | 101.1 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 72.2 |
| LiF (mp-1138) | <1 1 1> | <0 1 0> | 283.3 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 108.3 |
| Te2W (mp-22693) | <0 1 1> | <0 1 0> | 283.3 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 288.7 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 101.1 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 94.4 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 324.8 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 252.6 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 180.4 |
| TePb (mp-19717) | <1 1 0> | <0 1 0> | 188.8 |
| GaSe (mp-1943) | <1 0 0> | <0 1 1> | 202.2 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 288.7 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 324.8 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 110.4 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 288.7 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 360.9 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 72.2 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 360.9 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 188.8 |
| GaSe (mp-1943) | <1 0 1> | <0 1 1> | 202.2 |
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 |
|---|---|---|---|
| Pb(ClO3)2 (mp-28513) | 0.5328 | 0.000 | 3 |
| Sr(BrO3)2 (mp-504910) | 0.5819 | 0.000 | 3 |
| Pb(IO3)2 (mp-28857) | 0.4892 | 0.000 | 3 |
| Ca(ClO3)2 (mp-753813) | 0.5600 | 0.013 | 3 |
| AgClO3 (mp-776199) | 0.4876 | 0.019 | 3 |
| CsSO2F (mp-6368) | 0.6880 | 0.000 | 4 |
| YbSeO3F (mp-553963) | 0.6578 | 0.037 | 4 |
| PCl3 (mp-23230) | 0.7374 | 0.000 | 2 |
| SbBr3 (mp-570005) | 0.6967 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pb_d Br O |
Final Energy/Atom-4.2422 eV |
Corrected Energy-169.5755 eV
-169.5755 eV = -152.7206 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)