Co2(Se3Cl2)3

Alexandria ALEX

Alex-ID: agm008069729 · Space group: I4_1/a (#88)

Alexandria Database API

Basic Information

Formula

Co2(Se3Cl2)3

Alex-ID

agm008069729

Elements

Sites

Space group

I4_1/a (#88)

Crystal system

tetragonal

Volume

1,896.93

Å³

Cell a

15.1820

Cell b

15.1820

Cell c

15.1820

α angle

131.95

β angle

131.95

γ angle

70.31

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Co2(Se3Cl2)3

8.00 · 11.8%

36.00 · 52.9%

24.00 · 35.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.5133

eV/atom

Corrected total energy

-247.6513

Raw total energy

-247.6513

Electronic Structure

Indirect band gap

1.1924

Direct band gap

1.1924

DOS at Fermi level

-0.0904

Total magnetisation

-0.0029

μB

Additional Information

Prototype ID

A2B6C9_12_spg88

Decomposition

Co2(Se3Cl2)3

Computed at

2024-08-27 01:24:21.904070

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: agm008069729).

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 agm008069729
data_agm008069729
_cell_length_a     15.18198
_cell_length_b     15.18198
_cell_length_c     15.18198
_cell_angle_alpha  131.95133
_cell_angle_beta   131.95133
_cell_angle_gamma  70.30591
_cell_volume       1896.92557
_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 0.34226 0.09635 0.97068 1.00000
  Co2 Co 0.12568 0.37158 0.02932 1.00000
  Co3 Co 0.84635 0.37568 0.25410 1.00000
  Co4 Co 0.12158 0.59226 0.74590 1.00000
  Co5 Co 0.40774 0.15365 0.52932 1.00000
  Co6 Co 0.62432 0.87842 0.47068 1.00000
  Co7 Co 0.90365 0.87432 0.24590 1.00000
  Co8 Co 0.62842 0.65774 0.75410 1.00000
  Se1 Se 0.24961 0.11984 0.05751 1.00000
  Se2 Se 0.06232 0.19210 0.94249 1.00000
  Se3 Se 0.86984 0.31232 0.37023 1.00000
  Se4 Se 0.94210 0.49961 0.62977 1.00000
  Se5 Se 0.50039 0.13016 0.44249 1.00000
  Se6 Se 0.68768 0.05790 0.55751 1.00000
  Se7 Se 0.88016 0.93768 0.12977 1.00000
  Se8 Se 0.80790 0.75039 0.87023 1.00000
  Se9 Se 0.34141 0.31239 0.31199 1.00000
  Se10 Se 0.00040 0.02942 0.68801 1.00000
  Se11 Se 0.06239 0.25040 0.47098 1.00000
  Se12 Se 0.77942 0.59141 0.52902 1.00000
  Se13 Se 0.40859 0.93761 0.18801 1.00000
  Se14 Se 0.74960 0.22058 0.81199 1.00000
  Se15 Se 0.68761 0.99960 0.02902 1.00000
  Se16 Se 0.97058 0.65859 0.97098 1.00000
  Se17 Se 0.32405 0.42239 0.24210 1.00000
  Se18 Se 0.18029 0.08195 0.75790 1.00000
  Se19 Se 0.17239 0.43029 0.59834 1.00000
  Se20 Se 0.83195 0.57405 0.40166 1.00000
  Se21 Se 0.42595 0.82761 0.25790 1.00000
  Se22 Se 0.56971 0.16805 0.74210 1.00000
  Se23 Se 0.57761 0.81971 0.90166 1.00000
  Se24 Se 0.91805 0.67595 0.09834 1.00000
  Se25 Se 0.43703 0.29425 0.14164 1.00000
  Se26 Se 0.15261 0.29539 0.85836 1.00000
  Se27 Se 0.04425 0.40261 0.35722 1.00000
  Se28 Se 0.04539 0.68703 0.64278 1.00000
  Se29 Se 0.31297 0.95575 0.35836 1.00000
  Se30 Se 0.59739 0.95461 0.64164 1.00000
  Se31 Se 0.70575 0.84739 0.14278 1.00000
  Se32 Se 0.70461 0.56297 0.85722 1.00000
  Se33 Se 0.35977 0.35977 0.00000 1.00000
  Se34 Se 0.10977 0.60977 0.50000 1.00000
  Se35 Se 0.39023 0.89023 0.50000 1.00000
  Se36 Se 0.64023 0.64023 0.00000 1.00000
  Cl1 Cl 0.44323 0.05809 0.88838 1.00000
  Cl2 Cl 0.16971 0.55485 0.11162 1.00000
  Cl3 Cl 0.80809 0.41971 0.11486 1.00000
  Cl4 Cl 0.30485 0.69323 0.88514 1.00000
  Cl5 Cl 0.30677 0.19191 0.61162 1.00000
  Cl6 Cl 0.58029 0.69515 0.38838 1.00000
  Cl7 Cl 0.94191 0.83029 0.38514 1.00000
  Cl8 Cl 0.44515 0.55677 0.61486 1.00000
  Cl9 Cl 0.26489 0.89577 0.80519 1.00000
  Cl10 Cl 0.09057 0.45970 0.19481 1.00000
  Cl11 Cl 0.64577 0.34057 0.13087 1.00000
  Cl12 Cl 0.20970 0.51489 0.86913 1.00000
  Cl13 Cl 0.48511 0.35423 0.69481 1.00000
  Cl14 Cl 0.65943 0.79030 0.30519 1.00000
  Cl15 Cl 0.10423 0.90943 0.36913 1.00000
  Cl16 Cl 0.54030 0.73511 0.63087 1.00000
  Cl17 Cl 0.50209 0.09029 0.16489 1.00000
  Cl18 Cl 0.92540 0.33719 0.83511 1.00000
  Cl19 Cl 0.84029 0.17540 0.08820 1.00000
  Cl20 Cl 0.08719 0.75209 0.91180 1.00000
  Cl21 Cl 0.24791 0.15971 0.33511 1.00000
  Cl22 Cl 0.82460 0.91281 0.66489 1.00000
  Cl23 Cl 0.90971 0.07460 0.41180 1.00000
  Cl24 Cl 0.66281 0.49791 0.58820 1.00000

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