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Co2SnBr6

Alexandria ALEX

Alex-ID: agm005676993 · Space group: C2/c (#15)

Basic Information

Formula
Co2SnBr6
Alex-ID
agm005676993
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
599.13
ų
Cell a
7.0607
Å
Cell b
9.3293
Å
Cell c
9.3293
Å
α angle
85.28
°
β angle
81.22
°
γ angle
81.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2SnBr6
Co
4.00 · 22.2%
Sn
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.4225
eV/atom
Corrected total energy
-64.1802
eV
Raw total energy
-64.1802
eV

Electronic Structure

Indirect band gap
0.2761
eV
Direct band gap
0.2900
eV
DOS at Fermi level
0.1337
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C6_692_spg15

Decomposition

SnBr4 Co CoBr2

Computed at

2023-07-06 21:27:04.237085

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: agm005676993).

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 agm005676993
data_agm005676993
_cell_length_a     7.06071
_cell_length_b     9.32929
_cell_length_c     9.32929
_cell_angle_alpha  85.28030
_cell_angle_beta   81.22272
_cell_angle_gamma  81.22273
_cell_volume       599.12781
_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 0.20363 0.62028 0.77288 1.00000
  Co2 Co 0.29637 0.22712 0.37972 1.00000
  Co3 Co 0.79637 0.37972 0.22712 1.00000
  Co4 Co 0.70363 0.77288 0.62028 1.00000
  Sn1 Sn 0.25000 0.12139 0.87861 1.00000
  Sn2 Sn 0.75000 0.87861 0.12139 1.00000
  Br1 Br 0.40352 0.71235 0.56617 1.00000
  Br2 Br 0.09648 0.43383 0.28765 1.00000
  Br3 Br 0.59648 0.28765 0.43383 1.00000
  Br4 Br 0.90352 0.56617 0.71235 1.00000
  Br5 Br 0.87938 0.85767 0.39564 1.00000
  Br6 Br 0.62062 0.60436 0.14233 1.00000
  Br7 Br 0.12062 0.14233 0.60436 1.00000
  Br8 Br 0.37938 0.39564 0.85767 1.00000
  Br9 Br 0.15089 0.78681 0.96269 1.00000
  Br10 Br 0.34911 0.03731 0.21319 1.00000
  Br11 Br 0.84911 0.21319 0.03731 1.00000
  Br12 Br 0.65089 0.96269 0.78681 1.00000
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