I am trying to calculate formation energy of compound contain Mn element. As i know Mn has 4 allotropes.Now for calculation of Formation energy which one is appropriate.
Hi Amir,
In addition to Artur Answer...., I suggest (if it is material) you to identify first your material (consist of many Mn - allothropes) by using spectroscopy tools and comparing those compositions, of course, oxidation state of Manganese elements can be identified.
The Mn element is already a mistry. The alpha-phase has 54 atoms or so in the unit cell and has Mn crystallographic independent Mn atoms. The beta-phase is a bit simpler with 24 atoms per unit cell. The gamma-phase is bcc if I remember correctly. All these phases are metallic but they are possibly bad metals. The four Mn atoms in alpha-Mn has different moments. But since these are all in metallic states you cannot talk of manganse oxidation state. But mn atoms in compoundscan be in different oxidations states as pointed out by Artur. In metallic environment Mn intermetallic compounds has different magnetic moments depending on interatomic distances. I do not believe that you need to invoke the elemental metallic states for calculating the Mn compounds that can be ionic or covalent as well.
I am very grateful for your responds. But i think i do not state my question correctly. I meant which crystal structure (or allotrope) of Mn is more stable in room temperature? Because I am trying to calculate formation energy computationally.
- Badges
- Science topic
- Similar topics
- Physics
- Condensed Matter Physics