Crystal Lattice Structures:	Creation Date: 12 Mar 2007
	Last Modified: 12 Mar 2007

The CaC₆ 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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• This is a superconductor, with T_c = 11.5 K.

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• Prototype: CaC₆
• Pearson Symbol: hR7
• Strukturbericht Designation: None
• Space Group: R3m (Cartesian and lattice coordinate listings available)
• Number: 166
• Other Elements and Compounds with this Structure: none known
• Reference: Emery et al., Phys. Rev. Lett. 95, 087003 (2005).
• Primitive Vectors:

  A1	=	½ a X - 12-½ a Y + 1/3 c Z
  A2	=	3-½ a Y + 1/3 c Z
  A3	=	- ½ a X - 12-½ a Y + 1/3 c Z

• Basis Vectors:

  B1	=	0			(Ca)	(1a)
  B2	=	+ ½ A1 + x A2 - x A3	=	+ ¼ (1 + 2 x) a X - 48-½ (1 - 6 x) a Y + 1/6 c Z	(C)	(6g)
  B3	=	- x A1 + ½ A2 + x A3	=	- x a X + 12-½ a Y + 1/6 c Z	(C)	(6g)
  B4	=	+ x A1 - x A2 + ½ A3	=	- ¼ (1 - 2 x) a X - 48-½ (1 + 6 x) a Y + 1/6 c Z	(C)	(6g)
  B5	=	+ ½ A1 - x A2 + x A3	=	+ ¼ (1 - 2 x) a X - 48-½ (1 + 6 x) a Y + 1/6 c Z	(C)	(6g)
  B6	=	+ x A1 + ½ A2 - x A3	=	+ x a X + 12-½ a Y + 1/6 c Z	(C)	(6g)
  B7	=	- x A1 + x A2 + ½ A3	=	- ¼ (1 + 2 x) a X - 48-½ (1 - 6 x) a Y + 1/6 c Z	(C)	(6g)

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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).