The material described by ErFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Er(1) is bonded in a 12-coordinate geometry to three equivalent Fe(1) and nine equivalent Fe(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Er(1) and six equivalent Fe(2) atoms to form a mixture of edge, face, and corner-sharing FeEr6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent Er(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form a mixture of edge, face, and corner-sharing FeEr6Fe6 cuboctahedra. is represented by the CIF file [CIF]
data_ErFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.130
_cell_length_b   5.130
_cell_length_c   8.303
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.036
_symmetry_Int_Tables_number   1
_cell_volume   189.188
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Er  Er0  1  0.667  0.333  0.562  1.0
  Er  Er1  1  0.333  0.667  0.438  1.0
  Er  Er2  1  0.333  0.667  0.062  1.0
  Er  Er3  1  0.667  0.333  0.938  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.166  0.331  0.750  1.0
  Fe  Fe7  1  0.166  0.834  0.750  1.0
  Fe  Fe8  1  0.669  0.834  0.750  1.0
  Fe  Fe9  1  0.834  0.669  0.250  1.0
  Fe  Fe10  1  0.834  0.166  0.250  1.0
  Fe  Fe11  1  0.331  0.166  0.250  1.0
[/CIF]
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The material described by ErFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Er(1) is bonded in a 12-coordinate geometry to three equivalent Fe(1) and nine equivalent Fe(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Er(1) and six equivalent Fe(2) atoms to form a mixture of edge, face, and corner-sharing FeEr6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent Er(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form a mixture of edge, face, and corner-sharing FeEr6Fe6 cuboctahedra. is represented by the CIF file [CIF]
data_ErFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.130
_cell_length_b   5.130
_cell_length_c   8.303
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.036
_symmetry_Int_Tables_number   1
_cell_volume   189.188
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Er  Er0  1  0.667  0.333  0.562  1.0
  Er  Er1  1  0.333  0.667  0.438  1.0
  Er  Er2  1  0.333  0.667  0.062  1.0
  Er  Er3  1  0.667  0.333  0.938  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.166  0.331  0.750  1.0
  Fe  Fe7  1  0.166  0.834  0.750  1.0
  Fe  Fe8  1  0.669  0.834  0.750  1.0
  Fe  Fe9  1  0.834  0.669  0.250  1.0
  Fe  Fe10  1  0.834  0.166  0.250  1.0
  Fe  Fe11  1  0.331  0.166  0.250  1.0
[/CIF]
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