# 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:  Ca2Fe2O5 (brownmillerite)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B2C5_oP36_62_d_ac_c2d-001 

# Last updated on 2026/02/02

data_Ca2Fe2O5
_pd_phase_name Ca2Fe2O5
_cell_length_a  5.4258000000
_cell_length_b  14.7658000000
_cell_length_c  5.5974000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z
  8  -x+1/2,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
Fe1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Fe 4 a
Fe2 1.0000000000 0.9447000000 0.2500000000 0.9326000000  Biso 1.0 Fe 4 c
O3  1.0000000000 0.5983000000 0.2500000000 0.8790000000  Biso 1.0 O  4 c
Ca4 1.0000000000 0.4804000000 0.1088000000 0.0232000000  Biso 1.0 Ca 8 d
O5  1.0000000000 0.2604000000 0.9827000000 0.2387000000  Biso 1.0 O  8 d
O6  1.0000000000 0.0255000000 0.1438000000 0.0784000000  Biso 1.0 O  8 d
