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Cs3(FeO2)2

Alexandria ALEX

Alex-ID: agm005651391 · Space group: Imma (#74)

Basic Information

Formula
Cs3(FeO2)2
Alex-ID
agm005651391
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
416.33
ų
Cell a
6.2604
Å
Cell b
8.4876
Å
Cell c
9.4446
Å
α angle
116.70
°
β angle
109.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(FeO2)2
Cs
6.00 · 33.3%
Fe
4.00 · 22.2%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-1.6343
eV/atom
Corrected total energy
-108.0717
eV
Raw total energy
-91.5214
eV

Electronic Structure

Indirect band gap
0.5248
eV
Direct band gap
0.5248
eV
DOS at Fermi level
-0.2507
Total magnetisation
17.9999
μB

Additional Information

Prototype ID

A2B3C4_727_spg74

Decomposition

CsFeO2 Cs3FeO3 Fe

Computed at

2023-06-30 21:41:22.887870

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: agm005651391).

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 agm005651391
data_agm005651391
_cell_length_a     6.26038
_cell_length_b     8.48758
_cell_length_c     9.44457
_cell_angle_alpha  116.70108
_cell_angle_beta   109.35543
_cell_angle_gamma  90.00000
_cell_volume       416.33319
_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
  Cs1 Cs 0.11446 0.54122 0.22892 1.00000
  Cs2 Cs 0.38554 0.81230 0.77108 1.00000
  Cs3 Cs 0.88554 0.45878 0.77108 1.00000
  Cs4 Cs 0.61446 0.18770 0.22892 1.00000
  Cs5 Cs 0.75000 0.85146 0.50000 1.00000
  Cs6 Cs 0.25000 0.14854 0.50000 1.00000
  Fe1 Fe 0.45996 0.32099 0.91993 1.00000
  Fe2 Fe 0.04004 0.90106 0.08007 1.00000
  Fe3 Fe 0.54004 0.67901 0.08007 1.00000
  Fe4 Fe 0.95996 0.09894 0.91993 1.00000
  O1 O 0.58343 0.50028 0.16687 1.00000
  O2 O 0.91657 0.83341 0.83313 1.00000
  O3 O 0.41657 0.49972 0.83313 1.00000
  O4 O 0.08343 0.16659 0.16687 1.00000
  O5 O 0.16559 0.16559 0.83118 1.00000
  O6 O 0.33441 0.83441 0.16882 1.00000
  O7 O 0.83441 0.83441 0.16882 1.00000
  O8 O 0.66559 0.16559 0.83118 1.00000
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