Co7Se4(BrO2)6

Alexandria ALEX

Alex-ID: agm018465874 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Co7Se4(BrO2)6

Alex-ID

agm018465874

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,092.87

Å³

Cell a

11.2462

Cell b

11.2462

Cell c

14.8301

α angle

59.73

β angle

120.27

γ angle

136.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Co7Se4(BrO2)6

14.00 · 24.1%

8.00 · 13.8%

12.00 · 20.7%

24.00 · 41.4%

Energy & Stability

Energy above hull

0.0152

eV/atom

Formation energy

-1.0679

eV/atom

Corrected total energy

-328.6683

Raw total energy

-285.5774

Electronic Structure

Indirect band gap

2.1018

Direct band gap

2.1259

DOS at Fermi level

0.0000

Total magnetisation

41.7420

μB

Additional Information

Prototype ID

A4B6C7D12_1_spg15

Decomposition

Co5Se4(BrO6)2 Co2SeBr2O3

Computed at

2024-12-17 00:01:54.355358

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: agm018465874).

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 agm018465874
data_agm018465874
_cell_length_a     11.24623
_cell_length_b     11.24623
_cell_length_c     14.83006
_cell_angle_alpha  59.72618
_cell_angle_beta   120.27382
_cell_angle_gamma  136.03594
_cell_volume       1092.86666
_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
  Co1 Co 0.47141 0.89151 0.61918 1.00000
  Co2 Co 0.50930 0.09656 0.87324 1.00000
  Co3 Co 0.52859 0.10849 0.38082 1.00000
  Co4 Co 0.09656 0.50930 0.62676 1.00000
  Co5 Co 0.49070 0.90344 0.12676 1.00000
  Co6 Co 0.74061 0.06019 0.84178 1.00000
  Co7 Co 0.00000 0.00000 0.50000 1.00000
  Co8 Co 0.89151 0.47141 0.88082 1.00000
  Co9 Co 0.25939 0.93981 0.15822 1.00000
  Co10 Co 0.06019 0.74061 0.65822 1.00000
  Co11 Co 0.00000 0.00000 0.00000 1.00000
  Co12 Co 0.10849 0.52859 0.11918 1.00000
  Co13 Co 0.90344 0.49070 0.37324 1.00000
  Co14 Co 0.93981 0.25939 0.34178 1.00000
  Se1 Se 0.69203 0.31136 0.65627 1.00000
  Se2 Se 0.86434 0.12301 0.58168 1.00000
  Se3 Se 0.68864 0.30797 0.15627 1.00000
  Se4 Se 0.31136 0.69203 0.84373 1.00000
  Se5 Se 0.12301 0.86434 0.91832 1.00000
  Se6 Se 0.13566 0.87699 0.41832 1.00000
  Se7 Se 0.87699 0.13566 0.08168 1.00000
  Se8 Se 0.30797 0.68864 0.34373 1.00000
  Br1 Br 0.08382 0.27440 0.82101 1.00000
  Br2 Br 0.27440 0.08382 0.67899 1.00000
  Br3 Br 0.72560 0.91618 0.32101 1.00000
  Br4 Br 0.39366 0.62262 0.12217 1.00000
  Br5 Br 0.71296 0.80508 0.86370 1.00000
  Br6 Br 0.19492 0.28704 0.36370 1.00000
  Br7 Br 0.60634 0.37738 0.87783 1.00000
  Br8 Br 0.80508 0.71296 0.63630 1.00000
  Br9 Br 0.91618 0.72560 0.17899 1.00000
  Br10 Br 0.37738 0.60634 0.62217 1.00000
  Br11 Br 0.28704 0.19492 0.13630 1.00000
  Br12 Br 0.62262 0.39366 0.37783 1.00000
  O1 O 0.93604 0.33576 0.53354 1.00000
  O2 O 0.12849 0.93231 0.00499 1.00000
  O3 O 0.51728 0.09230 0.14450 1.00000
  O4 O 0.98760 0.35985 0.02336 1.00000
  O5 O 0.01240 0.64015 0.97664 1.00000
  O6 O 0.06769 0.87151 0.50499 1.00000
  O7 O 0.93231 0.12849 0.49501 1.00000
  O8 O 0.73316 0.27493 0.79938 1.00000
  O9 O 0.48272 0.90770 0.85550 1.00000
  O10 O 0.90770 0.48272 0.64450 1.00000
  O11 O 0.87375 0.33580 0.17607 1.00000
  O12 O 0.87151 0.06769 0.99501 1.00000
  O13 O 0.09230 0.51728 0.35550 1.00000
  O14 O 0.12625 0.66420 0.82393 1.00000
  O15 O 0.66420 0.12625 0.67607 1.00000
  O16 O 0.33576 0.93604 0.96646 1.00000
  O17 O 0.35985 0.98760 0.47664 1.00000
  O18 O 0.66424 0.06396 0.03354 1.00000
  O19 O 0.33580 0.87375 0.32393 1.00000
  O20 O 0.06396 0.66424 0.46646 1.00000
  O21 O 0.72507 0.26684 0.29938 1.00000
  O22 O 0.26684 0.72507 0.20062 1.00000
  O23 O 0.27493 0.73316 0.70062 1.00000
  O24 O 0.64015 0.01240 0.52336 1.00000

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