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• W2116712700 abstract "The crystal structure of KAlH4 is determined by the first principle projected augmented plane wave method taking different possible structural arrangements into consideration. From the total energy it is concluded that KAlH4 crystallizes in the orthorhombic KGaH4-type structure (space group Pnma) with unit-cell dimensions a=9.009, b=5.767, c=7.399 Å. A metastable modification with α-NaAlH4-type structure is predicted in energetic close proximity to the stable phase. The electronic structure shows that KAlH4 has a non-metallic character with a band gap of approximately 5.5 eV." @default.
• W2116712700 created "2016-06-24" @default.
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• W2116712700 date "2004-01-01" @default.
• W2116712700 modified "2023-09-24" @default.
• W2116712700 title "Crystal structure of KAlH4 from first principle calculations" @default.
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• W2116712700 doi "https://doi.org/10.1016/s0925-8388(03)00477-8" @default.
• W2116712700 hasPublicationYear "2004" @default.
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