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CoSn6Ir

Alexandria ALEX

Alex-ID: agm003765477 · Space group: C2/m (#12)

Basic Information

Formula
CoSn6Ir
Alex-ID
agm003765477
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.97
ų
Cell a
7.2304
Å
Cell b
4.9329
Å
Cell c
6.5548
Å
α angle
67.90
°
β angle
79.05
°
γ angle
59.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSn6Ir
Co
1.00 · 12.5%
Sn
6.00 · 75.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1687
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-39.8319
eV
Raw total energy
-39.8319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.2093
Total magnetisation
0.9050
μB

Additional Information

Prototype ID

ABC6_290_spg12

Decomposition

CoSn2 Sn4Ir

Computed at

2022-04-20 00:45:56.114789

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: agm003765477).

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 agm003765477
data_agm003765477
_cell_length_a     7.23042
_cell_length_b     4.93289
_cell_length_c     6.55478
_cell_angle_alpha  67.89641
_cell_angle_beta   79.04885
_cell_angle_gamma  59.67757
_cell_volume       186.97395
_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 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.74300 0.43395 0.63514 1.00000
  Sn2 Sn 0.74300 0.06909 0.36486 1.00000
  Sn3 Sn 0.25700 0.93091 0.63514 1.00000
  Sn4 Sn 0.25700 0.56605 0.36486 1.00000
  Sn5 Sn 0.74710 0.73808 1.00000 1.00000
  Sn6 Sn 0.25290 0.26192 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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