The ABINIT Users Mailing List ( CLOSED )

[Vincenzo Fiorentini <vincenzo.fiorentini@dsf.unica.it>]

I suggest a look at this important paper on Ga bulk:

Ab initio calculations of structural and electronic properties of  
gallium solid-state phases
M. Bernasconi, Guido L. Chiarotti, and E. Tosatti
Phys. Rev. B 52, 9988 (1995)

and the related

The (001) surface of α-Ga is covered with Ga III
M. Bernasconi, G. L. Chiarotti, and E. Tosatti
Phys. Rev. Lett. 70, 3295 (1993)

cheers - Vincenzo Fiorentini


On 27 Mar 2008, at 12:49 PM, Michael Baitinger wrote:
> H.G. von Schnering, R. Nesper, /Acta Chemica Scandinavica/ 1991,  
> *54*, 870-872
>
> Space group CMCA, No.64
>
> a: 4.519(2)A
> b: 7.658(3)A
> c: 4.526(2)A
>
>
> Ga1     position 8f     x = 0    y = 0.1549(6)    z = 0.0806(8)
>
>
> xred
> 0.0000  0.1549  0.0806
> 0.5000  0.6549  0.0806
> 0.0000  0.3451  0.5806
> 0.5000  0.8451  0.5806
> 0.0000  0.8451  0.9194
> 0.5000  0.3451  0.9194
> 0.0000  0.6549  0.4194
> 0.5000  0.1549  0.4194
>
> (Please check)
>
>
>
> Michael
>
>
>
>
>
> jmlv@imr.ac.cn wrote:
> > Dear all,
> >    I got a problem when I built an unit cell of pure Gallium (Ga).  
> > I know all the structural parameters of pure Ga,
> >      Space group: Cmca (Space group number: 64)      Structure:  
> > orthorhombic      Cell parameters:         a: 451.97 pm         b:  
> > 766.33 pm         c: 452.6 pm         á: 90.000°         â:  
> > 90.000°         ã: 90.000°
> > but I don't know the number of atoms in the unit cell and  
> > coordinates of these atoms.
> >    Can anyone help me? Thanks in advance.
> >
> > Jianmin