Wrong band gaps in the data base

Materials Project
1

Dear Users,
I am wondering if you the materials project consortium is aware of a recent quite annoying bug: wrong band gaps in the data base.

Look, e.g., at PbSe (mp-2201), the Band Gap is given as 0.908 eV, while looking at the band structure gives a gap of 0.427 eV.

Likewise PbS (mp-21276) or even Diamond (mp-66) where the gap is given as 4.339 while in the interactive plot it is 4.114 eV).

Thanks

Sandeep

2

Hi @sandeep_Kumar,

Thank you for bringing this to our attention. In general, there can be small differences between the band gaps we obtain from different types of calculations. However, the first example you cite appears to be an issue. We will be taking a closer look at this.

– Jason

3

Hi all,

I see that this problem still exists. When looking at TePb (mp-19717), the band gap is reported to be 1.058 eV, but in the corresponding band structure it is 0.806 eV. Is this the result of an error, or is it an artifact of the different types of calculations?

Thank you,
Luis

4

In the new data release, the band gap is sourced from the line-mode band structure.