Crystal Lattice Structures:	Creation Date: 20 April 2002
	Last Modified: 21 Oct 2004

The Buckled Hexagonal Graphite Crystal 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 part of a revised version of the original graphite structure phase. We have preserved the old graphite structure page here.
• According to Wyckoff, hexagonal graphite may be either flat, space group P6₃/mmc (#194) or buckled, spage group P6₃mc (#186). If it is buckled, the buckling parameter is small, less than 1/20 of the ``c'' parameter of the hexagonal unit cell.
• We will assign the A9 Strukturbericht Designation to the unbuckled structure, which is located here.
• Experimentally, a Rhombohedral (R3m) graphite structure is also observed.
• Without loss of generality we take z₁ = 0
• In the pictures above we give z₂ the exaggerated value of 0.1
• When z₂ = 0 this structure is equivalent to unbuckled (A9) hexagonal graphite.

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• Prototype: C (graphite)
• Pearson Symbol: hP4
• Space Group: P6₃mc (Cartesian and lattice coordinate listings available)
• Number: 186
• Reference: Wyckoff Vol I, p 26.
• Primitive Vectors:

  A1	=	½ a X - ½ 3½ a Y
  A2	=	½ a X + ½ 3½ a Y
  A3	=	c Z

• Basis Vectors:

  B1	=	z1 A3	=	z1 c Z	(2a)
  B2	=	(½ + z1) A3	=	(½ + z1) c Z	(2a)
  B3	=	1/3 A1 + 2/3 A2 + z2 A3	=	½ a X + 12-½ a Y + z2 c Z	(2b)
  B4	=	2/3 A1 + 1/3 A2 + (½ + z2) A3	=	½ a X - 12-½ a Y + (½ + z2) c Z	(2b)

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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).