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Cr3Co2Sn3

Alexandria ALEX

Alex-ID: agm009223207 · Space group: P-62m (#189)

Basic Information

Formula
Cr3Co2Sn3
Alex-ID
agm009223207
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
127.78
ų
Cell a
7.0487
Å
Cell b
7.0487
Å
Cell c
2.9697
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Co2Sn3
Cr
3.00 · 37.5%
Co
2.00 · 25.0%
Sn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2868
eV/atom
Formation energy
0.2365
eV/atom
Corrected total energy
-53.2345
eV
Raw total energy
-53.2345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5856
Total magnetisation
8.7555
μB

Additional Information

Prototype ID

A2B3C3_51_spg189

Decomposition

CoSn2 CoSn Cr

Computed at

2024-07-08 20:15:44.415389

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: agm009223207).

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 agm009223207
data_agm009223207
_cell_length_a     7.04866
_cell_length_b     7.04866
_cell_length_c     2.96967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       127.77704
_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
  Cr1 Cr 0.00000 0.61671 0.50000 1.00000
  Cr2 Cr 0.38329 0.38329 0.50000 1.00000
  Cr3 Cr 0.61671 0.00000 0.50000 1.00000
  Co1 Co 0.33333 0.66667 0.00000 1.00000
  Co2 Co 0.66667 0.33333 0.00000 1.00000
  Sn1 Sn 0.00000 0.27122 0.00000 1.00000
  Sn2 Sn 0.72878 0.72878 0.00000 1.00000
  Sn3 Sn 0.27122 0.00000 0.00000 1.00000
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