Co6Se3(ClO6)2

Alexandria ALEX

Alex-ID: agm008636739 · Space group: P4_2/mbc (#135)

Alexandria Database API

Basic Information

Formula

Co6Se3(ClO6)2

Alex-ID

agm008636739

Elements

Sites

Space group

P4_2/mbc (#135)

Crystal system

tetragonal

Volume

1,280.47

Å³

Cell a

8.3900

Cell b

8.3900

Cell c

18.1905

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Co6Se3(ClO6)2

24.00 · 26.1%

12.00 · 13.0%

8.00 · 8.7%

48.00 · 52.2%

Energy & Stability

Energy above hull

0.0431

eV/atom

Formation energy

-1.2815

eV/atom

Corrected total energy

-578.7815

Raw total energy

-500.0956

Electronic Structure

Indirect band gap

1.7361

Direct band gap

1.7556

DOS at Fermi level

0.0000

Total magnetisation

71.4499

μB

Additional Information

Prototype ID

A2B3C6D12_2_spg135

Decomposition

Co4Se3Cl2O9 CoSeO4 Co2SeCl2O3 Co3O4

Computed at

2024-06-24 11:39:11.343389

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: agm008636739).

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 agm008636739
data_agm008636739
_cell_length_a     8.39000
_cell_length_b     8.39000
_cell_length_c     18.19052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1280.46757
_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 0.80543 0.18264 0.82996 1.00000
  Co2 Co 0.31736 0.69457 0.32996 1.00000
  Co3 Co 0.50000 0.00000 0.91584 1.00000
  Co4 Co 0.81736 0.80543 0.67004 1.00000
  Co5 Co 0.00000 0.50000 0.58416 1.00000
  Co6 Co 0.18264 0.19457 0.67004 1.00000
  Co7 Co 0.19457 0.81736 0.82996 1.00000
  Co8 Co 0.50000 0.00000 0.58416 1.00000
  Co9 Co 0.69457 0.68264 0.82996 1.00000
  Co10 Co 0.68264 0.30543 0.67004 1.00000
  Co11 Co 0.30543 0.31736 0.17004 1.00000
  Co12 Co 0.30543 0.31736 0.82996 1.00000
  Co13 Co 0.69457 0.68264 0.17004 1.00000
  Co14 Co 0.50000 0.00000 0.08416 1.00000
  Co15 Co 0.31736 0.69457 0.67004 1.00000
  Co16 Co 0.00000 0.50000 0.41584 1.00000
  Co17 Co 0.00000 0.50000 0.91584 1.00000
  Co18 Co 0.00000 0.50000 0.08416 1.00000
  Co19 Co 0.81736 0.80543 0.32996 1.00000
  Co20 Co 0.19457 0.81736 0.17004 1.00000
  Co21 Co 0.50000 0.00000 0.41584 1.00000
  Co22 Co 0.18264 0.19457 0.32996 1.00000
  Co23 Co 0.80543 0.18264 0.17004 1.00000
  Co24 Co 0.68264 0.30543 0.32996 1.00000
  Se1 Se 0.80247 0.19287 0.50000 1.00000
  Se2 Se 0.30247 0.30713 0.50000 1.00000
  Se3 Se 0.19287 0.19753 0.00000 1.00000
  Se4 Se 0.69753 0.69287 0.50000 1.00000
  Se5 Se 0.50000 0.00000 0.25000 1.00000
  Se6 Se 0.00000 0.50000 0.75000 1.00000
  Se7 Se 0.80713 0.80247 0.00000 1.00000
  Se8 Se 0.50000 0.00000 0.75000 1.00000
  Se9 Se 0.69287 0.30247 0.00000 1.00000
  Se10 Se 0.30713 0.69753 0.00000 1.00000
  Se11 Se 0.00000 0.50000 0.25000 1.00000
  Se12 Se 0.19753 0.80713 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.85901 1.00000
  Cl2 Cl 0.00000 0.00000 0.85901 1.00000
  Cl3 Cl 0.50000 0.50000 0.35901 1.00000
  Cl4 Cl 0.50000 0.50000 0.14099 1.00000
  Cl5 Cl 0.50000 0.50000 0.64099 1.00000
  Cl6 Cl 0.00000 0.00000 0.35901 1.00000
  Cl7 Cl 0.00000 0.00000 0.14099 1.00000
  Cl8 Cl 0.00000 0.00000 0.64099 1.00000
  O1 O 0.85712 0.39475 0.50000 1.00000
  O2 O 0.65719 0.15719 0.75000 1.00000
  O3 O 0.66755 0.19159 0.57329 1.00000
  O4 O 0.88716 0.40226 0.17547 1.00000
  O5 O 0.30841 0.83245 0.07329 1.00000
  O6 O 0.80841 0.66755 0.07329 1.00000
  O7 O 0.16755 0.30841 0.57329 1.00000
  O8 O 0.59774 0.88716 0.67547 1.00000
  O9 O 0.88716 0.40226 0.82453 1.00000
  O10 O 0.64288 0.89475 0.50000 1.00000
  O11 O 0.69159 0.16755 0.07329 1.00000
  O12 O 0.11284 0.59774 0.17547 1.00000
  O13 O 0.61284 0.90226 0.17547 1.00000
  O14 O 0.65719 0.15719 0.25000 1.00000
  O15 O 0.33245 0.80841 0.57329 1.00000
  O16 O 0.19159 0.33245 0.07329 1.00000
  O17 O 0.40226 0.11284 0.32453 1.00000
  O18 O 0.89475 0.35712 0.00000 1.00000
  O19 O 0.34281 0.84281 0.25000 1.00000
  O20 O 0.61284 0.90226 0.82453 1.00000
  O21 O 0.15719 0.34281 0.75000 1.00000
  O22 O 0.83245 0.69159 0.57329 1.00000
  O23 O 0.14288 0.60525 0.50000 1.00000
  O24 O 0.69159 0.16755 0.92671 1.00000
  O25 O 0.90226 0.38716 0.32453 1.00000
  O26 O 0.35712 0.10525 0.50000 1.00000
  O27 O 0.90226 0.38716 0.67547 1.00000
  O28 O 0.16755 0.30841 0.42671 1.00000
  O29 O 0.83245 0.69159 0.42671 1.00000
  O30 O 0.59774 0.88716 0.32453 1.00000
  O31 O 0.19159 0.33245 0.92671 1.00000
  O32 O 0.84281 0.65719 0.25000 1.00000
  O33 O 0.66755 0.19159 0.42671 1.00000
  O34 O 0.33245 0.80841 0.42671 1.00000
  O35 O 0.15719 0.34281 0.25000 1.00000
  O36 O 0.38716 0.09774 0.82453 1.00000
  O37 O 0.40226 0.11284 0.67547 1.00000
  O38 O 0.10525 0.64288 0.00000 1.00000
  O39 O 0.09774 0.61284 0.67547 1.00000
  O40 O 0.30841 0.83245 0.92671 1.00000
  O41 O 0.34281 0.84281 0.75000 1.00000
  O42 O 0.11284 0.59774 0.82453 1.00000
  O43 O 0.84281 0.65719 0.75000 1.00000
  O44 O 0.80841 0.66755 0.92671 1.00000
  O45 O 0.60525 0.85712 0.00000 1.00000
  O46 O 0.39475 0.14288 0.00000 1.00000
  O47 O 0.09774 0.61284 0.32453 1.00000
  O48 O 0.38716 0.09774 0.17547 1.00000

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