Crystal Lattice Structures: Creation Date: 16 Jan 2001 Last Modified: 12 Jun 2006

# The Chalcopyrite (E11) Structure

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• When c = 2a and x = 1/8 the atoms are on the sites of the diamond (A4) structure. In this case, if we replace the Fe atoms by Cu, we get the zincblende (B3) structure.
• The "x" parameter here is related to the one in Pearson by
` xPearson = x + 1/8`
• 1 Mar 2003: Corrected the z component of primitive vector A3.

• Prototype: CuFeS2
• Pearson Symbol: tI16
• Strukturbericht Designation: E11
• Space Group: I42d (Cartesian and lattice coordinate listings available)
• Number: 122
• Reference: Pearson's Handbook, Vol. III, p. 2808
• Primitive Vectors:  A1 = a X A2 = a Y A3 = + ½ a X + ½ a Y + ½ c Z
• Basis Vectors:  B1 = 0 (Cu) (4a) B2 = - ¼ A1 + ¼ A2 + ½ A3 = ½ a Y + ¼ c Z (Cu) (4a) B3 = + ½ A1 + ½ A2 = ½ a X + ½ a Y (Fe) (4b) B4 = + ¼ A1 - ¼ A2 + ½ A3 = ½ a X + ¼ c Z (Fe) (4b) B5 = + x A1 + 1/8 A2 + ¼ A3 = + (1/8+x) a X + ¼ a Y + 1/8 c Z (S) (8d) B6 = - (¼ + x) A1 - 3/8 A2 + ¼ A3 = - (1/8+x) a X - ¼ a Y + 1/8 c Z (S) (8d) B7 = - 1/8 A1 + (¼ + x) A2 - ¼ A3 = -¼ a X + (1/8+x) a Y - 1/8 c Z (S) (8d) B8 = + 3/8 A1 - x A2 - ¼ A3 = + ¼ a X - (1/8+x) a Y - 1/8 c Z (S) (8d)

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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).