Fe2Cu(S2O11)2

Alexandria ALEX

Alex-ID: agm005287009 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Fe2Cu(S2O11)2

Alex-ID

agm005287009

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

845.28

Å³

Cell a

4.9870

Cell b

10.3138

Cell c

16.8543

α angle

90.00

β angle

90.00

γ angle

102.82

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe2Cu(S2O11)2

4.00 · 6.9%

2.00 · 3.4%

8.00 · 13.8%

44.00 · 75.9%

Energy & Stability

Energy above hull

0.4384

eV/atom

Formation energy

-1.1686

eV/atom

Corrected total energy

-361.1272

Raw total energy

-313.9867

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0069

DOS at Fermi level

22.1977

Total magnetisation

42.2872

μB

Additional Information

Prototype ID

AB2C4D22_1_spg14

Decomposition

Fe2(SO4)3 CuSO4 CuO5 SO12

Computed at

2024-10-13 16:34:26

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: agm005287009).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005287009
data_agm005287009
_cell_length_a     4.98698
_cell_length_b     10.31383
_cell_length_c     16.85433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.82260
_cell_volume       845.28138
_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
  Fe1 Fe 0.25315 0.48422 0.12527 1.00000
  Fe2 Fe 0.74685 0.01578 0.62527 1.00000
  Fe3 Fe 0.74685 0.51578 0.87473 1.00000
  Fe4 Fe 0.25315 0.98422 0.37473 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.17685 0.37480 0.77528 1.00000
  S2 S 0.82315 0.12520 0.27528 1.00000
  S3 S 0.82315 0.62520 0.22472 1.00000
  S4 S 0.17685 0.87480 0.72472 1.00000
  S5 S 0.68002 0.32080 0.03707 1.00000
  S6 S 0.31998 0.17920 0.53707 1.00000
  S7 S 0.31998 0.67920 0.96293 1.00000
  S8 S 0.68002 0.82080 0.46293 1.00000
  O1 O 0.91355 0.91409 0.70645 1.00000
  O2 O 0.08645 0.58591 0.20645 1.00000
  O3 O 0.08645 0.08591 0.29355 1.00000
  O4 O 0.91355 0.41409 0.79355 1.00000
  O5 O 0.36667 0.90940 0.65564 1.00000
  O6 O 0.63333 0.59060 0.15564 1.00000
  O7 O 0.63333 0.09060 0.34436 1.00000
  O8 O 0.36667 0.40940 0.84436 1.00000
  O9 O 0.29639 0.93472 0.79905 1.00000
  O10 O 0.70361 0.56528 0.29905 1.00000
  O11 O 0.70361 0.06528 0.20095 1.00000
  O12 O 0.29639 0.43472 0.70095 1.00000
  O13 O 0.11868 0.72617 0.73487 1.00000
  O14 O 0.88132 0.77383 0.23487 1.00000
  O15 O 0.88132 0.27383 0.26513 1.00000
  O16 O 0.11868 0.22617 0.76513 1.00000
  O17 O 0.78137 0.38755 0.96087 1.00000
  O18 O 0.21863 0.11245 0.46087 1.00000
  O19 O 0.21863 0.61245 0.03913 1.00000
  O20 O 0.78137 0.88755 0.53913 1.00000
  O21 O 0.88275 0.37180 0.10107 1.00000
  O22 O 0.11725 0.12820 0.60107 1.00000
  O23 O 0.11725 0.62820 0.89893 1.00000
  O24 O 0.88275 0.87180 0.39893 1.00000
  O25 O 0.41465 0.35929 0.05796 1.00000
  O26 O 0.58535 0.14071 0.55796 1.00000
  O27 O 0.58535 0.64071 0.94204 1.00000
  O28 O 0.41465 0.85929 0.44204 1.00000
  O29 O 0.63901 0.17710 0.03014 1.00000
  O30 O 0.36099 0.32290 0.53014 1.00000
  O31 O 0.36099 0.82290 0.96986 1.00000
  O32 O 0.63901 0.67710 0.46986 1.00000
  O33 O 0.18440 0.63196 0.55931 1.00000
  O34 O 0.81560 0.86804 0.05931 1.00000
  O35 O 0.81560 0.36804 0.44069 1.00000
  O36 O 0.18440 0.13196 0.94069 1.00000
  O37 O 0.69761 0.65113 0.78797 1.00000
  O38 O 0.30239 0.84887 0.28797 1.00000
  O39 O 0.30239 0.34887 0.21203 1.00000
  O40 O 0.69761 0.15113 0.71203 1.00000
  O41 O 0.85184 0.47575 0.59608 1.00000
  O42 O 0.14816 0.02425 0.09608 1.00000
  O43 O 0.14816 0.52425 0.40392 1.00000
  O44 O 0.85184 0.97575 0.90392 1.00000

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