Crystal Lattice Structures:	Reference Date:  1 Jan 1998
	Last Modified: 21 Oct 2004

The Al₃Zr (D0₂₃) 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)

---

• A lattice with tetragonal symmetry. The atoms are on the sites of a face centered cubic lattice when c = 4 a, z₁ = 3/8 and z₂ = 1/8.
• We previously listed Al₃Zn as the prototype material, but this is the correct structure.
• Unfortunately, we have not seen internal coordinates published for either Al₃Zr or Al₃Zn, so we use the ideal values of z₁ and z₂ mentioned above.
• This phase can also be described as a set of alternating L1₂ and D0₂₂ lattices.
• Note: I've changed the representation of the basis just a little bit, in order to make it easier to see the relationship between the atomic positions and the Wyckoff notation.

---

• Prototype: Al₃Zr
• Pearson Symbol: tI16
• Strukturbericht Designation: D0₂₃
• Space Group: I4/mmm (Cartesian and lattice coordinate listings available)
• Number: 139
• Reference: Pearson's Handbook, Vol. I, p. 1038.
• Other Compounds with this Structure: Al₃Zr, Al₃Hf
• Primitive Vectors:

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

• Basis Vectors:

  B1	=	½ A2	=	½ a Y	(Al-I)	(4c)
  B2	=	½ A1	=	½ a X	(Al-I)	(4c)
  B3	=	- ¼ A1 + ¼ A2 + ½ A3	=	½ a Y + ¼ c Z	(Al-II)	(4d)
  B4	=	+ ¼ A1 - ¼ A2 + ½ A3	=	½ a X + ¼ c Z	(Al-II)	(4d)
  B5	=	- z1 A1 - z1 A2 + 2 z1 A3	=	+ z1 c Z	(Al-III)	(4e)
  B6	=	+ z1 A1 + z1 A2 - 2 z1 A3	=	- z1 c Z	(Al-III)	(4e)
  B7	=	- z2 A2 - z2 A2 + 2 z1 A3	=	+ z2 c Z	(Zr)	(4e)
  B8	=	+ z2 A1 + z2 A2 - 2 z2 A3	=	- z2 c Z	(Zr)	(4e)

---

Go back to the cubic close packed page.

Go back to Crystal Lattice Structure page.

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).