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Co6Sn8Mo

Alexandria ALEX

Alex-ID: agm072114154 · Space group: R-3 (#148)

Basic Information

Formula
Co6Sn8Mo
Alex-ID
agm072114154
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
284.66
ų
Cell a
6.5793
Å
Cell b
6.5793
Å
Cell c
6.5793
Å
α angle
88.94
°
β angle
88.94
°
γ angle
88.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6Sn8Mo
Co
6.00 · 40.0%
Sn
8.00 · 53.3%
Mo
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1944
eV/atom
Formation energy
0.1151
eV/atom
Corrected total energy
-83.8707
eV
Raw total energy
-83.8707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
15.1969
Total magnetisation
5.9463
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

CoSn2 CoSn Mo

Computed at

2024-10-05 19:27:57.266002

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: agm072114154).

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 agm072114154
data_agm072114154
_cell_length_a     6.57934
_cell_length_b     6.57934
_cell_length_c     6.57934
_cell_angle_alpha  88.93550
_cell_angle_beta   88.93550
_cell_angle_gamma  88.93550
_cell_volume       284.65922
_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 0.76287 0.55086 0.44674 1.00000
  Co2 Co 0.55086 0.44674 0.76287 1.00000
  Co3 Co 0.44674 0.76287 0.55086 1.00000
  Co4 Co 0.23713 0.44914 0.55326 1.00000
  Co5 Co 0.44914 0.55326 0.23713 1.00000
  Co6 Co 0.55326 0.23713 0.44914 1.00000
  Sn1 Sn 0.76770 0.76770 0.76770 1.00000
  Sn2 Sn 0.23230 0.23230 0.23230 1.00000
  Sn3 Sn 0.24513 0.65494 0.89748 1.00000
  Sn4 Sn 0.65494 0.89748 0.24513 1.00000
  Sn5 Sn 0.89748 0.24513 0.65494 1.00000
  Sn6 Sn 0.75487 0.34506 0.10252 1.00000
  Sn7 Sn 0.34506 0.10252 0.75487 1.00000
  Sn8 Sn 0.10252 0.75487 0.34506 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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