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

The FeS₂ (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 structure is just a slightly distorted version of Pyrite (C2), with no rotational symmetry whatsoever,
• Even though the unit cell is cubic: a=b=c, α=β=γ=90°.

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• Prototype: FeS₂
• Pearson Symbol: aP12
• Space Group: P1 (Cartesian and lattice coordinate listings available)
• Number: 1
• 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	=	c [ cos(α) - cos(β) cos(γ) ] / sin(γ)
  cz	=	[c2 - cx2 - cy2]½

• Basis Vectors:
  • All the atoms, of course, are on (1a) sites. Atoms 1-4 are Fe, Atoms 5-12 S:
  
  
  

  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, ... , 12]

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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).