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Cs2SrFeO4

Alexandria ALEX

Alex-ID: agm004768596 · Space group: Fddd (#70)

Basic Information

Formula
Cs2SrFeO4
Alex-ID
agm004768596
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
494.55
ų
Cell a
6.1363
Å
Cell b
7.2061
Å
Cell c
12.7358
Å
α angle
84.11
°
β angle
76.06
°
γ angle
64.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SrFeO4
Cs
4.00 · 25.0%
Sr
2.00 · 12.5%
Fe
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2321
eV/atom
Formation energy
-1.7959
eV/atom
Corrected total energy
-92.1306
eV
Raw total energy
-81.0462
eV

Electronic Structure

Indirect band gap
1.0748
eV
Direct band gap
1.0748
eV
DOS at Fermi level
-0.0230
Total magnetisation
7.9875
μB

Additional Information

Prototype ID

ABC2D4_378_spg70

Decomposition

Cs5(FeO3)2 CsFeO2 Cs2O3 SrO

Computed at

2022-07-18 19:33:43.916609

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: agm004768596).

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 agm004768596
data_agm004768596
_cell_length_a     6.13627
_cell_length_b     7.20605
_cell_length_c     12.73578
_cell_angle_alpha  84.11275
_cell_angle_beta   76.05994
_cell_angle_gamma  64.80049
_cell_volume       494.55152
_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 0.19356 1.00000 0.61287 1.00000
  Cs2 Cs 0.80644 0.00000 0.38713 1.00000
  Cs3 Cs 0.55644 0.50000 0.88713 1.00000
  Cs4 Cs 0.94356 0.50000 0.11287 1.00000
  Sr1 Sr 0.75000 0.50000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.25000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  O1 O 0.37023 0.81582 0.05947 1.00000
  O2 O 0.24553 0.18418 0.94053 1.00000
  O3 O 0.81395 0.81582 0.94053 1.00000
  O4 O 0.57029 0.18418 0.05947 1.00000
  O5 O 0.37977 0.68418 0.44053 1.00000
  O6 O 0.50447 0.31582 0.55947 1.00000
  O7 O 0.93605 0.68418 0.55947 1.00000
  O8 O 0.17971 0.31582 0.44053 1.00000
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