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FeCSO7

Alexandria ALEX

Alex-ID: agm005528958 · Space group: P2_1/m (#11)

Basic Information

Formula
FeCSO7
Alex-ID
agm005528958
Elements
4
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
283.93
ų
Cell a
6.4570
Å
Cell b
5.2759
Å
Cell c
8.3673
Å
α angle
84.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCSO7
C
2.00 · 10.0%
S
2.00 · 10.0%
Fe
2.00 · 10.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-1.7388
eV/atom
Corrected total energy
-147.8192
eV
Raw total energy
-131.1943
eV

Electronic Structure

Indirect band gap
0.8162
eV
Direct band gap
0.8197
eV
DOS at Fermi level
-0.1689
Total magnetisation
8.1891
μB

Additional Information

Prototype ID

ABCD7_43_spg11

Decomposition

Fe2(SO4)3 Fe2O3 SO12 CO2

Computed at

2023-08-19 17:38:34

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: agm005528958).

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 agm005528958
data_agm005528958
_cell_length_a     6.45698
_cell_length_b     5.27592
_cell_length_c     8.36732
_cell_angle_alpha  84.92836
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.92921
_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
  C1 C 0.25000 0.27718 0.95553 1.00000
  C2 C 0.75000 0.72282 0.04447 1.00000
  S1 S 0.75000 0.26163 0.57343 1.00000
  S2 S 0.25000 0.73837 0.42657 1.00000
  Fe1 Fe 0.25000 0.20948 0.67281 1.00000
  Fe2 Fe 0.75000 0.79052 0.32719 1.00000
  O1 O 0.75000 0.68471 0.89891 1.00000
  O2 O 0.25000 0.05216 0.90387 1.00000
  O3 O 0.25000 0.46265 0.84204 1.00000
  O4 O 0.93413 0.20064 0.67367 1.00000
  O5 O 0.56587 0.20064 0.67367 1.00000
  O6 O 0.25000 0.88478 0.57031 1.00000
  O7 O 0.75000 0.53853 0.51734 1.00000
  O8 O 0.25000 0.46147 0.48266 1.00000
  O9 O 0.75000 0.11522 0.42969 1.00000
  O10 O 0.43413 0.79936 0.32633 1.00000
  O11 O 0.06587 0.79936 0.32633 1.00000
  O12 O 0.75000 0.53735 0.15796 1.00000
  O13 O 0.75000 0.94784 0.09613 1.00000
  O14 O 0.25000 0.31529 0.10109 1.00000
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