Crystal Lattice Structures: Creation Date: 16 Feb 2003 Last Modified: 21 Oct 2004

The Fe3W3C (E93) Structure

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• We choose the representation of Fd3m which has the origin at the inversion site.
• The (48f) site is a random mixture of 32 W and 16 Fe atoms. We use W for this site in the pictures above.
• According to Strukturbericht, each C (16c) atom has a two neighboring Fe (32e) atoms at a distance of 0.96 Å. The second Fe atom doesn't show up here because all of the Carbon atoms are on the edge of the cubic cell.
• The figures above replace the Fe (16d) atoms by Cr for clarity.

• Prototype: Fe3W3C
• Pearson Symbol: cF112
• Strukturbericht Designation: E93
• Space Group: Fd3m (Cartesian and lattice coordinate listings available)
• Number: 227
• Reference: Strukturbericht Vol. III, pp. 71-72.
• Primitive Vectors:  A1 = ½ a Y + ½ a Z A2 = ½ a X + ½ a Z A3 = ½ a X + ½ a Y
• Basis Vectors:  B1 = 0 (C) (16c) B2 = ½ A1 = ¼ a Y + ¼ a Z (C) (16c) B3 = ½ A2 = ¼ a X + ¼ a Z (C) (16c) B4 = ½ A3 = ¼ a X + ¼ a Y (C) (16c) B5 = ½ A2 - ½ A3 = - ¼ a Y + ¼ a Z (Fe-I) (16d) B6 = ½ A1 - ½ A3 = - ¼ a X + ¼ a Z (Fe-I) (16d) B7 = ½ A1 - ½ A2 = - ¼ a X + ¼ a Y (Fe-I) (16d) B8 = - ½ A1 + ½ A2 + ½ A3 = ½ a X (Fe-I) (16d) B9 = + x1 A1 + x1 A2 + x1 A3 = + x1 a X + x1 a Y + x1 a Z (Fe-II) (32e) B10 = + x1 A1 + x1 A2 + (½ - 3 x1) A3 = + (¼ - x1) a X + (¼ - x1) a Y + x1 a Z (Fe-II) (32e) B11 = + x1 A1 + (½ - 3 x1) A2 + x1 A3 = + (¼ - x1) a X + x1 a Y + (¼ - x1) a Z (Fe-II) (32e) B12 = + (½ - 3 x1) A1 + x1 A2 + x1 A3 = + x1 a X + (¼ - x1) a Y + (¼ - x1) a Z (Fe-II) (32e) B9 = - x1 A1 - x1 A2 - x1 A3 = - x1 a X - x1 a Y - x1 a Z (Fe-II) (32e) B10 = - x1 A1 - x1 A2 - (½ - 3 x1) A3 = - (¼ - x1) a X - (¼ - x1) a Y - x1 a Z (Fe-II) (32e) B11 = - x1 A1 - (½ - 3 x1) A2 - x1 A3 = - (¼ - x1) a X - x1 a Y - (¼ - x1) a Z (Fe-II) (32e) B12 = - (½ - 3 x1) A1 - x1 A2 - x1 A3 = - x1 a X - (¼ - x1) a Y - (¼ - x1) a Z (Fe-II) (32e) B13 = + (¼ - x2) A1 + x2 A2 + x2 A3 = + x2 a X + 1/8 a Y + 1/8 a Z (W3Fe) (48f) B14 = + x2 A1 + (¼ - x2) A2 + x2 A3 = + 1/8 a X + x2 a Y + 1/8 a Z (W3Fe) (48f) B15 = + x2 A1 + x2 A2 + (¼ - x2) A3 = + 1/8 a X + 1/8 a Y + x2 a Z (W3Fe) (48f) B16 = - x2 A1 + (¼ + x2) A2 + (¼ + x2) A3 = - x2 a X + 1/8 a Y + 1/8 a Z (W3Fe) (48f) B17 = + (¼ + x2) A1 - x2 A2 + (¼ + x2) A3 = + 1/8 a X - x2 a Y + 1/8 a Z (W3Fe) (48f) B18 = + (¼ + x2) A1 + (¼ + x2) A2 - x2 A1 = + 1/8 a X + 1/8 a Y - x2 a Z (W3Fe) (48f) B19 = - (¼ - x2) A1 - x2 A2 - x2 A3 = - x2 a X - 1/8 a Y - 1/8 a Z (W3Fe) (48f) B20 = - x2 A1 - (¼ - x2) A2 - x2 A3 = - 1/8 a X - x2 a Y - 1/8 a Z (W3Fe) (48f) B21 = - x2 A1 - x2 A2 - (¼ - x2) A3 = - 1/8 a X - 1/8 a Y - x2 a Z (W3Fe) (48f) B22 = + x2 A1 - (¼ + x2) A2 - (¼ + x2) A3 = + x2 a X - 1/8 a Y - 1/8 a Z (W3Fe) (48f) B23 = - (¼ + x2) A1 + x2 A2 - (¼ + x2) A3 = - 1/8 a X + x2 a Y - 1/8 a Z (W3Fe) (48f) B24 = - (¼ + x2) A1 - (¼ + x2) A2 + x2 A1 = - 1/8 a X - 1/8 a Y + x2 a Z (W3Fe) (48f)

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 Structures indexed by: This is a mirror of an old page created at theNaval Research LaboratoryCenter for Computational Materials ScienceThe 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).