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Th(CoSn2)6

Alexandria ALEX

Alex-ID: agm003684530 · Space group: R-3m (#166)

Basic Information

Formula
Th(CoSn2)6
Alex-ID
agm003684530
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
389.10
ų
Cell a
7.7175
Å
Cell b
7.7175
Å
Cell c
7.7175
Å
α angle
106.38
°
β angle
106.38
°
γ angle
106.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(CoSn2)6
Th
1.00 · 5.3%
Co
6.00 · 31.6%
Sn
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2408
eV/atom
Formation energy
0.0787
eV/atom
Corrected total energy
-96.7035
eV
Raw total energy
-96.7035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
18.4286
Total magnetisation
-0.0043
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

Th4Co12Sn25 CoSn2 CoSn

Computed at

2022-04-12 18:28:19.942642

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: agm003684530).

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 agm003684530
data_agm003684530
_cell_length_a     7.71752
_cell_length_b     7.71752
_cell_length_c     7.71752
_cell_angle_alpha  106.38028
_cell_angle_beta   106.38028
_cell_angle_gamma  106.38028
_cell_volume       389.09597
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.69783 0.27634 0.27634 1.00000
  Co2 Co 0.27634 0.27634 0.69783 1.00000
  Co3 Co 0.27634 0.69783 0.27634 1.00000
  Co4 Co 0.72366 0.72366 0.30217 1.00000
  Co5 Co 0.30217 0.72366 0.72366 1.00000
  Co6 Co 0.72366 0.30217 0.72366 1.00000
  Sn1 Sn 0.87859 0.12141 0.50000 1.00000
  Sn2 Sn 0.85035 0.59258 0.59258 1.00000
  Sn3 Sn 0.59258 0.59258 0.85035 1.00000
  Sn4 Sn 0.40742 0.14965 0.40742 1.00000
  Sn5 Sn 0.40742 0.40742 0.14965 1.00000
  Sn6 Sn 0.14965 0.40742 0.40742 1.00000
  Sn7 Sn 0.12141 0.50000 0.87859 1.00000
  Sn8 Sn 0.50000 0.87859 0.12141 1.00000
  Sn9 Sn 0.12141 0.87859 0.50000 1.00000
  Sn10 Sn 0.87859 0.50000 0.12141 1.00000
  Sn11 Sn 0.50000 0.12141 0.87859 1.00000
  Sn12 Sn 0.59258 0.85035 0.59258 1.00000
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