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Ca2Fe2O5

Alexandria ALEX

Alex-ID: agm005259802 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Ca2Fe2O5
Alex-ID
agm005259802
Elements
3
Sites
18
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
244.49
ų
Cell a
5.3733
Å
Cell b
5.5045
Å
Cell c
8.2662
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Fe2O5
Ca
4.00 · 22.2%
Fe
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-2.3937
eV/atom
Corrected total energy
-134.5272
eV
Raw total energy
-116.5723
eV

Electronic Structure

Indirect band gap
0.4966
eV
Direct band gap
0.4966
eV
DOS at Fermi level
-0.0239
Total magnetisation
20.0013
μB

Additional Information

Prototype ID

A2B2C5_157_spg4

Decomposition

Ca(FeO2)2 CaO

Computed at

2022-12-12 11:45:06.531411

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259802).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005259802
data_agm005259802
_cell_length_a     5.37329
_cell_length_b     5.50449
_cell_length_c     8.26617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.49022
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.96119 0.77677 0.50000 1.00000
  Ca2 Ca 0.46119 0.22323 0.00000 1.00000
  Ca3 Ca 0.55773 0.28668 0.50000 1.00000
  Ca4 Ca 0.05773 0.71332 0.00000 1.00000
  Fe1 Fe 0.48817 0.74798 0.71943 1.00000
  Fe2 Fe 0.98817 0.25202 0.78057 1.00000
  Fe3 Fe 0.98817 0.25202 0.21943 1.00000
  Fe4 Fe 0.48817 0.74798 0.28057 1.00000
  O1 O 0.87600 0.29313 0.00000 1.00000
  O2 O 0.37600 0.70687 0.50000 1.00000
  O3 O 0.73827 0.02017 0.31037 1.00000
  O4 O 0.23827 0.97983 0.18963 1.00000
  O5 O 0.78942 0.51825 0.68559 1.00000
  O6 O 0.28942 0.48175 0.81441 1.00000
  O7 O 0.73827 0.02017 0.68963 1.00000
  O8 O 0.23827 0.97983 0.81037 1.00000
  O9 O 0.28942 0.48175 0.18559 1.00000
  O10 O 0.78942 0.51825 0.31441 1.00000
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