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HEAS Data Platform · Materials Science Database

Y(CoSn)3

Alexandria ALEX

Alex-ID: agm005403764 · Space group: Pm-3n (#223)

Basic Information

Formula
Y(CoSn)3
Alex-ID
agm005403764
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
322.39
ų
Cell a
6.8569
Å
Cell b
6.8569
Å
Cell c
6.8569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(CoSn)3
Y
2.00 · 14.3%
Co
6.00 · 42.9%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.6856
eV/atom
Formation energy
0.3849
eV/atom
Corrected total energy
-74.2978
eV
Raw total energy
-74.2978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
19.3678
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Y(Co2Sn3)2 Y5(Co2Sn5)2 Co

Computed at

2022-10-03 05:00:15

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: agm005403764).

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 agm005403764
data_agm005403764
_cell_length_a     6.85690
_cell_length_b     6.85690
_cell_length_c     6.85690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.39195
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.25000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.25000 1.00000
  Co3 Co 0.50000 0.75000 0.00000 1.00000
  Co4 Co 0.75000 0.00000 0.50000 1.00000
  Co5 Co 0.00000 0.50000 0.75000 1.00000
  Co6 Co 0.50000 0.25000 0.00000 1.00000
  Sn1 Sn 0.00000 0.25000 0.50000 1.00000
  Sn2 Sn 0.00000 0.75000 0.50000 1.00000
  Sn3 Sn 0.50000 0.00000 0.75000 1.00000
  Sn4 Sn 0.75000 0.50000 0.00000 1.00000
  Sn5 Sn 0.50000 0.00000 0.25000 1.00000
  Sn6 Sn 0.25000 0.50000 0.00000 1.00000
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