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Th3(CoSn2)2

Alexandria ALEX

Alex-ID: agm005605269 · Space group: C2/m (#12)

Basic Information

Formula
Th3(CoSn2)2
Alex-ID
agm005605269
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.07
ų
Cell a
4.0301
Å
Cell b
6.3090
Å
Cell c
10.3590
Å
α angle
115.63
°
β angle
90.00
°
γ angle
108.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(CoSn2)2
Th
3.00 · 33.3%
Co
2.00 · 22.2%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1969
eV/atom
Formation energy
-0.3358
eV/atom
Corrected total energy
-55.5484
eV
Raw total energy
-55.5484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0828
eV
DOS at Fermi level
8.1712
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C4_843_spg12

Decomposition

ThCoSn ThSn2

Computed at

2023-06-26 22:10:36.487071

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: agm005605269).

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 agm005605269
data_agm005605269
_cell_length_a     4.03011
_cell_length_b     6.30903
_cell_length_c     10.35896
_cell_angle_alpha  115.63308
_cell_angle_beta   90.00000
_cell_angle_gamma  108.62619
_cell_volume       222.06567
_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 0.68276 0.36553 0.60843 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.31724 0.63447 0.39157 1.00000
  Co1 Co 0.63248 0.26495 0.24210 1.00000
  Co2 Co 0.36752 0.73505 0.75790 1.00000
  Sn1 Sn 0.76311 0.52622 0.10577 1.00000
  Sn2 Sn 0.23689 0.47378 0.89423 1.00000
  Sn3 Sn 0.96956 0.93912 0.66933 1.00000
  Sn4 Sn 0.03044 0.06088 0.33067 1.00000
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