FeCu2(SO4)2

Alexandria ALEX

Alex-ID: agm005255151 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

FeCu2(SO4)2

Alex-ID

agm005255151

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

356.09

Å³

Cell a

6.2846

Cell b

7.1673

Cell c

10.0846

α angle

51.62

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

FeCu2(SO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.2859

eV/atom

Formation energy

-1.4026

eV/atom

Corrected total energy

-165.8737

Raw total energy

-146.5172

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0609

DOS at Fermi level

6.5242

Total magnetisation

-3.9307

μB

Additional Information

Prototype ID

AB2C2D8_243_spg14

Decomposition

FeSO4 CuSO4 Cu

Computed at

2023-05-10 22:29:38.122097

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: agm005255151).

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 agm005255151
data_agm005255151
_cell_length_a     6.28462
_cell_length_b     7.16729
_cell_length_c     10.08462
_cell_angle_alpha  51.62009
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.09085
_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 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.76679 0.48789 0.71114 1.00000
  Cu2 Cu 0.23321 0.51211 0.28886 1.00000
  Cu3 Cu 0.26679 0.51211 0.78886 1.00000
  Cu4 Cu 0.73321 0.48789 0.21114 1.00000
  S1 S 0.10752 0.84258 0.36386 1.00000
  S2 S 0.89248 0.15742 0.63614 1.00000
  S3 S 0.60752 0.15742 0.13614 1.00000
  S4 S 0.39248 0.84258 0.86386 1.00000
  O1 O 0.47227 0.34722 0.31858 1.00000
  O2 O 0.52773 0.65278 0.68142 1.00000
  O3 O 0.97227 0.65278 0.18142 1.00000
  O4 O 0.02773 0.34722 0.81858 1.00000
  O5 O 0.74068 0.37770 0.07585 1.00000
  O6 O 0.25932 0.62230 0.92415 1.00000
  O7 O 0.24068 0.62230 0.42415 1.00000
  O8 O 0.75932 0.37770 0.57585 1.00000
  O9 O 0.63796 0.97072 0.32759 1.00000
  O10 O 0.36204 0.02928 0.67241 1.00000
  O11 O 0.13796 0.02928 0.17241 1.00000
  O12 O 0.86204 0.97072 0.82759 1.00000
  O13 O 0.70170 0.05745 0.05334 1.00000
  O14 O 0.29830 0.94255 0.94666 1.00000
  O15 O 0.20170 0.94255 0.44666 1.00000
  O16 O 0.79830 0.05745 0.55334 1.00000

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