The ABINIT Users Mailing List ( CLOSED )

[takeshi@physics.rutgers.edu]

Dear Javier,

As already suggested, the AlB2-type structure may
be NOT the stable structure for AgB2. I do not know
AgB2 can exist as a stable alloy, but

acell   5.7 5.7 7.8
angdeg  82 82 117
ntypat  2
znucl   47 5
natom   3
typat   1 2 2
xred
        0.0  0.0  0.0
        0.31 0.69 0.5
        0.69 0.31 0.5

has lower total energy than AlB2 structure in the
pseudopotential calculations. Pleas note that even
this is not the stable structure.

Sincerely,
-- Takeshi