Crystal Lattice Structures: Creation Date: 15 Nov 2001 Last Modified: 21 Oct 2004

# The Ca33Ge (CTi2) Structure

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• The real prototype of this system is Ca33Ge, with the (32e) sites occupied by Ca atoms and the (16c) sites by random Ca and Ge atoms. CTi2 is a fully ordered crystal with the same structure, so we'll use that compound to generate the structure.
• Pearson's Handbook uses the first origin site in the Space Group Tables. This places one of the (16c) atoms at (1/8,1/8,1/8). We'll use the second origin site, which places one of the (16c) atoms, as well as the inversion site, at the origin.
• For some reason, no one noticed that the original title of page file was ``The Ca33Ga (CTi2) Structure.''

• Basis Vectors:  B1 = 0 (16c) (C) B2 = ½ A1 = ¼ a Y  + ¼ a Z (16c) (C) B3 = ½ A2 = ¼ a X  + ¼ a Z (16c) (C) B4 = ½ A3 = ¼ a X  + ¼ a Y (16c) (C) B5 = + x A1 + x A2 + x A3 = + x a X  + x a Y  + x a Z (32e) (Ti) B6 = - x A1 - x A2 - x A3 = - x a X  - x a Y  - x a Z (32e) (Ti) B7 = + x A1 + x A2 + (½ - 3 x) A3 = (¼ - x) a X  + (¼ - x) a Y  + x a Z (32e) (Ti) B8 = - x A1 - x A2 + (3 x - ½) A3 = (x - ¼) a X  + (x - ¼) a Y  - x a Z (32e) (Ti) B9 = + x A1 + (½ - 3 x) A2 + x A3 = (¼ - x) a X  + x a Y  + (¼ - x) a Z (32e) (Ti) B10 = - x A1 + (3x - ½) A2 - x A3 = (x - ¼) a X  - x a Y  + (x - ¼) a Z (32e) (Ti) B11 = + (½ - 3 x) A1 + x A2 + x A3 = + x a X  + (¼ - x) a Y  + (¼ - x) a Z (32e) (Ti) B12 = + (3 x - ½) A1 - x A2 - x A3 = - x a X  + (x - ¼) a Y  + (x - ¼) a Z (32e) (Ti)

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 Structures indexed by: This is a mirror of an old page created at theNaval Research LaboratoryCenter for Computational Materials ScienceThe maintained successor is hosted at http://www.aflowlib.org/CrystalDatabase/ and published as M. Mehl et al., Comput. Mater. Sci. 136 (Supp.), S1-S828 (2017).