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SrCoSn6

Alexandria ALEX

Alex-ID: agm005818445 · Space group: Amm2 (#38)

Basic Information

Formula
SrCoSn6
Alex-ID
agm005818445
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
211.72
ų
Cell a
4.2549
Å
Cell b
7.1488
Å
Cell c
7.1488
Å
α angle
103.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCoSn6
Sr
1.00 · 12.5%
Co
1.00 · 12.5%
Sn
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-0.1170
eV/atom
Corrected total energy
-33.7663
eV
Raw total energy
-33.7663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4674
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC6_130_spg38

Decomposition

CoSn3 SrSn3

Computed at

2023-07-24 18:50:08.349841

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: agm005818445).

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 agm005818445
data_agm005818445
_cell_length_a     4.25485
_cell_length_b     7.14882
_cell_length_c     7.14882
_cell_angle_alpha  103.17545
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.72295
_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
  Sr1 Sr 0.50000 0.10285 0.89715 1.00000
  Co1 Co 0.50000 0.72847 0.27153 1.00000
  Sn1 Sn 0.50000 0.10348 0.40543 1.00000
  Sn2 Sn 0.50000 0.59457 0.89652 1.00000
  Sn3 Sn 0.00000 0.44843 0.21284 1.00000
  Sn4 Sn 0.00000 0.78716 0.55157 1.00000
  Sn5 Sn 0.00000 0.35978 0.64022 1.00000
  Sn6 Sn 0.00000 0.87526 0.12474 1.00000
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