# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988

# Chemical Composition:  Ca2Fe2-xAlxO5 (brownmillerite)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2CD5_oI36_46_b_c_a_b2c-001 

# Last updated on 2026/02/02

data_Ca2Fe2-xAlxO5
_pd_phase_name Ca2Fe2-xAlxO5
_cell_length_a  14.6214000000
_cell_length_b  5.5916035164
_cell_length_c  5.3832047022
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Ima2'
_symmetry_Int_Tables_Number  46
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x+1/2,-y,z
  4  -x+1/2,y,z
  5  x+1/2,y+1/2,z+1/2
  6  -x+1/2,-y+1/2,z+1/2
  7  x,-y+1/2,z+1/2
  8  -x,y+1/2,z+1/2
loop_
 _atom_site_label
 _atom_site_occupancy
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_B_iso_or_equiv
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
Fe3 1.0000000000 0.0000000000 0.0000000000 0.9989000000  Biso 1.0 Fe 4 a
Al1 1.0000000000 0.2500000000 0.4300000000 0.5477000000  Biso 1.0 Al 4 b
O4  1.0000000000 0.2500000000 0.3677000000 0.8898000000  Biso 1.0 O  4 b
Ca2 1.0000000000 0.3918000000 0.5265500000 0.0088000000  Biso 1.0 Ca 8 c
O5  1.0000000000 0.0140700000 0.2531000000 0.7506000000  Biso 1.0 O  8 c
O6  1.0000000000 0.3574000000 0.5697000000 0.4762000000  Biso 1.0 O  8 c
