[QE-users] Request for Assistance: Positioning Metallic Element(Na) at Tetrahedral Interstitial Site (TIS) in Ag2O BCC Structure

[Stefano de Gironcoli]

if you look at the wikipedia page of Ag2O 
https://en.wikipedia.org/wiki/Silver_oxide

you see that the structure is actually SC in the sense that Oxygens 
occupy a BCC lattice while the Ag atoms form an FCC lattice.

in unit of alat the 6 atoms in of Ag2O should be in

ATOMIC_POSITIONS [alat]

O 0.25 0.25 0.25

O 0.75 0.75 0.75

Ag 0.00 0.00 0.00

Ag 0.50 0.50 0.00

Ag 0.00 0.50 0.50

Ag 0.50 0.00 0.50

I guess you want one of the 6 Silver terhahedra sites not occupied by 
Oxygens

any site with two 0.25 and one 0.75 or two 0.75 and one 0.25 should 
work. I think they are all equivalent

HTH

stefano

On 19/03/24 18:30, MOSES NTSIFUL wrote:
> I want to model Na-Ag2O using Quantum Espresso, therefore I seek 
> assistance in determining the atomic position of the metallic element, 
> sodium(Na), at the Tetrahedral Interstitial Site (TIS) within the bcc 
> structure of Ag2O. Could someone provide guidance on how to accurately 
> position the element at the TIS?
> Thank you for your help.
>
> Best regards,
> Moses Ntsiful
>
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