Fe7Se4(BrO2)6

Alexandria ALEX

Alex-ID: agm018480237 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Fe7Se4(BrO2)6

Alex-ID

agm018480237

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,144.76

Å³

Cell a

8.5299

Cell b

11.4402

Cell c

13.5191

α angle

91.83

β angle

108.38

γ angle

111.90

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe7Se4(BrO2)6

14.00 · 24.1%

8.00 · 13.8%

12.00 · 20.7%

24.00 · 41.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.2817

eV/atom

Corrected total energy

-359.8136

Raw total energy

-304.6967

Electronic Structure

Indirect band gap

2.9359

Direct band gap

3.0501

DOS at Fermi level

0.0000

Total magnetisation

55.8576

μB

Additional Information

Prototype ID

A4B6C7D12_1_spg15

Decomposition

Fe7Se4(BrO2)6

Computed at

2025-02-20 13:03:48

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: agm018480237).

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 agm018480237
data_agm018480237
_cell_length_a     8.52986
_cell_length_b     11.44019
_cell_length_c     13.51910
_cell_angle_alpha  91.82732
_cell_angle_beta   108.38231
_cell_angle_gamma  111.89501
_cell_volume       1144.75585
_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 0.14013 0.03655 0.62198 1.00000
  Fe2 Fe 0.36313 0.45995 0.87101 1.00000
  Fe3 Fe 0.85987 0.96345 0.37802 1.00000
  Fe4 Fe 0.53211 0.04007 0.62897 1.00000
  Fe5 Fe 0.63687 0.54005 0.12899 1.00000
  Fe6 Fe 0.09454 0.16279 0.83925 1.00000
  Fe7 Fe 0.50000 0.50000 0.50000 1.00000
  Fe8 Fe 0.98156 0.46352 0.87793 1.00000
  Fe9 Fe 0.90546 0.83721 0.16075 1.00000
  Fe10 Fe 0.59283 0.33727 0.66064 1.00000
  Fe11 Fe 0.00000 0.00000 0.00000 1.00000
  Fe12 Fe 0.01844 0.53648 0.12207 1.00000
  Fe13 Fe 0.46789 0.95993 0.37103 1.00000
  Fe14 Fe 0.40717 0.66273 0.33936 1.00000
  Se1 Se 0.96106 0.27819 0.65488 1.00000
  Se2 Se 0.71255 0.83863 0.57933 1.00000
  Se3 Se 0.47210 0.77813 0.15499 1.00000
  Se4 Se 0.52790 0.22187 0.84501 1.00000
  Se5 Se 0.79469 0.66138 0.92074 1.00000
  Se6 Se 0.28745 0.16137 0.42067 1.00000
  Se7 Se 0.20531 0.33862 0.07926 1.00000
  Se8 Se 0.03894 0.72181 0.34512 1.00000
  Br1 Br 0.73491 0.01314 0.82466 1.00000
  Br2 Br 0.39728 0.48688 0.67535 1.00000
  Br3 Br 0.60272 0.51312 0.32465 1.00000
  Br4 Br 0.72983 0.35127 0.12198 1.00000
  Br5 Br 0.14890 0.95720 0.85854 1.00000
  Br6 Br 0.16662 0.45713 0.35861 1.00000
  Br7 Br 0.27017 0.64873 0.87802 1.00000
  Br8 Br 0.83338 0.54287 0.64139 1.00000
  Br9 Br 0.26509 0.98686 0.17534 1.00000
  Br10 Br 0.24332 0.85133 0.62197 1.00000
  Br11 Br 0.85110 0.04280 0.14146 1.00000
  Br12 Br 0.75668 0.14867 0.37803 1.00000
  O1 O 0.59285 0.92941 0.53247 1.00000
  O2 O 0.87502 0.80751 0.00462 1.00000
  O3 O 0.62516 0.71837 0.14437 1.00000
  O4 O 0.04136 0.39586 0.02311 1.00000
  O5 O 0.95864 0.60414 0.97689 1.00000
  O6 O 0.43719 0.30752 0.50454 1.00000
  O7 O 0.56281 0.69248 0.49546 1.00000
  O8 O 0.06042 0.34246 0.79336 1.00000
  O9 O 0.37484 0.28163 0.85563 1.00000
  O10 O 0.73763 0.21837 0.64430 1.00000
  O11 O 0.30400 0.64456 0.17464 1.00000
  O12 O 0.12498 0.19249 0.99538 1.00000
  O13 O 0.26237 0.78163 0.35570 1.00000
  O14 O 0.69600 0.35544 0.82536 1.00000
  O15 O 0.01518 0.14461 0.67457 1.00000
  O16 O 0.63099 0.57063 0.96758 1.00000
  O17 O 0.12239 0.10421 0.47684 1.00000
  O18 O 0.36901 0.42937 0.03242 1.00000
  O19 O 0.98482 0.85539 0.32543 1.00000
  O20 O 0.40715 0.07059 0.46753 1.00000
  O21 O 0.57534 0.84239 0.29345 1.00000
  O22 O 0.93958 0.65754 0.20664 1.00000
  O23 O 0.42466 0.15761 0.70655 1.00000
  O24 O 0.87761 0.89579 0.52316 1.00000

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