Crystal Lattice Structures:	Creation Date:  5 May 2002
	Last Modified: 21 Oct 2004

The AsKSe₂ (P1) 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, of course, the least symmetry you can get out of a crystal: only translations, no rotations
• Since there is no symmetry whatsoever, we can arbitrarily shift the basis so that one of the atoms is at the origin. In this case, it's the seventh Selenium atom. In the above pictures we've replaced this atom by a Tin atom (colored gray) so that you can see the unit cell boundaries.

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• Prototype: AsKSe₂
• Pearson Symbol: aP16
• Space Group: P1 (Cartesian and lattice coordinate listings available)
• Number: 1
• Reference: Villars and Calvert (Pearson's Handbook), Vol I, p. 1164.
• Primitive Vectors:

  A1	=	a   X
  A2	=	bx X + by Y
  A3	=	cx X + cy Y + cz Z

• In terms of the traditional lattice parameters: a, b, c, α, β, and γ:

  bx	=	b cos(γ)
  by	=	b sin(γ)
  cx	=	c cos(β)
  cy	=	[b c cos(α) - bx cx]/by
  cz	=	[c2 - cx2 - cy2]½

• Basis Vectors:
  
  All the atoms, of course, are on (1a) sites. Atoms 1-4 are As, Atoms 5-8 K, and Atoms 9-16 Se:
  
  

  Bi

  =

  + x A1 + y A2 + z A3

  =

  + (x a + y bx + z cx) X + (y by + z cy) Y + z cz Z

  (1a)

  [i = 1, 2, 3, ... , 16]

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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).