| Issue |
Europhys. Lett.
Volume 67, Number 4, August 2004
|
|
|---|---|---|
| Page(s) | 607 - 613 | |
| Section | Condensed matter: structure, mechanical and thermal properties | |
| DOI | https://doi.org/10.1209/epl/i2004-10105-x | |
| Published online | 01 August 2004 | |
Structure and stability of possible new alanates
1
Center for materials science and nanotechnology, University of Oslo Gaustadalléen 21, N-0349 Oslo, Norway
2
Department of Hydrocarbon Process Chemistry, SINTEF Materials and Chemistry P.O. Box 124 Blindern, N-0314 Oslo, Norway
Received:
9
February
2004
Accepted:
11
June
2004
Three new stable bialkalimetallic alanates are predicted by
accurate density functional calculations: 
,
, and 
. Their detailed crystal
structure has been determined by a systematic search through a
large part of the probable space of crystal structures. They are
thermodynamically stable at 0
compared to their monoalkali
constituents by 9 to 49
formula units. The crystal
structure of the already known alanates 
,
, 
, and 
were
also determined, and found to be in excellent agreement with
experimental data where available. The two last bialkali alanates
studied, 
and 
, were found to
be unstable.
PACS: 61.18.-j – Other methods of structure determination / 71.20.-b – Electron density of states and band structure of crystalline solids
© EDP Sciences, 2004
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