The material structure described by MgBeB is half-Heusler structured and crystallizes in the cubic F-43m space group. Mg(1) is bonded to six equivalent Be(1) and four equivalent B(1) atoms to form distorted MgBe6B4 tetrahedra that share corners with four equivalent Be(1)Mg6B4 tetrahedra, corners with six equivalent Mg(1)Be6B4 tetrahedra, edges with six equivalent Be(1)Mg6B4 tetrahedra, and faces with twelve equivalent Mg(1)Be6B4 tetrahedra. Be(1) is bonded to six equivalent Mg(1) and four equivalent B(1) atoms to form distorted BeMg6B4 tetrahedra that share corners with four equivalent Mg(1)Be6B4 tetrahedra, corners with six equivalent Be(1)Mg6B4 tetrahedra, edges with six equivalent Mg(1)Be6B4 tetrahedra, and faces with twelve equivalent Be(1)Mg6B4 tetrahedra. B(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Be(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgBeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.698
_cell_length_b   3.698
_cell_length_c   3.698
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   35.767
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.250  0.250  0.250  1.0
  Be  Be1  1  0.750  0.750  0.750  1.0
  B  B2  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by MgBeB is half-Heusler structured and crystallizes in the cubic F-43m space group. Mg(1) is bonded to six equivalent Be(1) and four equivalent B(1) atoms to form distorted MgBe6B4 tetrahedra that share corners with four equivalent Be(1)Mg6B4 tetrahedra, corners with six equivalent Mg(1)Be6B4 tetrahedra, edges with six equivalent Be(1)Mg6B4 tetrahedra, and faces with twelve equivalent Mg(1)Be6B4 tetrahedra. Be(1) is bonded to six equivalent Mg(1) and four equivalent B(1) atoms to form distorted BeMg6B4 tetrahedra that share corners with four equivalent Mg(1)Be6B4 tetrahedra, corners with six equivalent Be(1)Mg6B4 tetrahedra, edges with six equivalent Mg(1)Be6B4 tetrahedra, and faces with twelve equivalent Be(1)Mg6B4 tetrahedra. B(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Be(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgBeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.698
_cell_length_b   3.698
_cell_length_c   3.698
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   35.767
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.250  0.250  0.250  1.0
  Be  Be1  1  0.750  0.750  0.750  1.0
  B  B2  1  0.000  0.000  0.000  1.0
[/CIF]
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