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Co2SnS

Alexandria ALEX

Alex-ID: agm002883249 · Space group: I-42d (#122)

Basic Information

Formula
Co2SnS
Alex-ID
agm002883249
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
134.17
ų
Cell a
4.4052
Å
Cell b
4.4052
Å
Cell c
7.5835
Å
α angle
73.12
°
β angle
73.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2SnS
S
2.00 · 25.0%
Co
4.00 · 50.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3130
eV/atom
Formation energy
-0.1516
eV/atom
Corrected total energy
-45.9684
eV
Raw total energy
-44.6415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
11.7811
Total magnetisation
1.7237
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Co3(SnS)2 CoSn Co9S8

Computed at

2017-01-14 20:43:23

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: agm002883249).

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 agm002883249
data_agm002883249
_cell_length_a     4.40517
_cell_length_b     4.40517
_cell_length_c     7.58350
_cell_angle_alpha  73.11542
_cell_angle_beta   73.11542
_cell_angle_gamma  90.00000
_cell_volume       134.17449
_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
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  Co1 Co 0.50620 0.12500 0.25000 1.00000
  Co2 Co 0.24380 0.62500 0.25000 1.00000
  Co3 Co 0.37500 0.49380 0.75000 1.00000
  Co4 Co 0.87500 0.75620 0.75000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
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