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Co(Se3I4)2

Alexandria ALEX

Alex-ID: agm071865515 · Space group: P-1 (#2)

Basic Information

Formula
Co(Se3I4)2
Alex-ID
agm071865515
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
705.73
ų
Cell a
7.4489
Å
Cell b
8.6742
Å
Cell c
11.3823
Å
α angle
100.05
°
β angle
102.79
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(Se3I4)2
Co
1.00 · 6.7%
Se
6.00 · 40.0%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
0.0339
eV/atom
Corrected total energy
-39.9601
eV
Raw total energy
-39.9601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0760
eV
DOS at Fermi level
2.6152
Total magnetisation
0.4968
μB

Additional Information

Prototype ID

AB6C8_744_spg2

Decomposition

SeI3 CoSe2 Se

Computed at

2024-10-05 23:48:51.125083

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: agm071865515).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071865515
data_agm071865515
_cell_length_a     7.44886
_cell_length_b     8.67419
_cell_length_c     11.38230
_cell_angle_alpha  100.04502
_cell_angle_beta   102.79114
_cell_angle_gamma  89.79116
_cell_volume       705.72889
_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 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.49602 0.58485 0.69323 1.00000
  Se2 Se 0.51639 0.68556 0.40353 1.00000
  Se3 Se 0.27776 0.30956 0.38701 1.00000
  Se4 Se 0.50398 0.41515 0.30677 1.00000
  Se5 Se 0.48361 0.31444 0.59647 1.00000
  Se6 Se 0.72224 0.69044 0.61299 1.00000
  I1 I 0.90228 0.14092 0.81068 1.00000
  I2 I 0.09772 0.85908 0.18932 1.00000
  I3 I 0.97947 0.26842 0.14381 1.00000
  I4 I 0.20654 0.23097 0.70535 1.00000
  I5 I 0.65231 0.90928 0.95648 1.00000
  I6 I 0.02053 0.73158 0.85619 1.00000
  I7 I 0.79346 0.76903 0.29465 1.00000
  I8 I 0.34769 0.09072 0.04352 1.00000
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