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

The Chalcopyrite (E1₁) Structure

You can now

• see the structure from several perspectives;
• examine the structure with an external viewer; or
• download the coordinates of the atoms in these pictures in XYZ format.
• visualize the structure (Uses the JMOL Applet)

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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.

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• 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)

See these vectors in LaTeX output format.

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Structures indexed by: Strukturbericht Symbol Pearson Symbol Space Group Prototype

This is a mirror of an old page created at the Naval Research Laboratory Center for Computational Materials Science The 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).