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Co3Ni3Sn8

Alexandria ALEX

Alex-ID: agm009160937 · Space group: Immm (#71)

Basic Information

Formula
Co3Ni3Sn8
Alex-ID
agm009160937
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.93
ų
Cell a
9.2029
Å
Cell b
9.2029
Å
Cell c
9.2029
Å
α angle
160.21
°
β angle
96.65
°
γ angle
86.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Ni3Sn8
Co
3.00 · 21.4%
Ni
3.00 · 21.4%
Sn
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2308
eV/atom
Formation energy
0.0758
eV/atom
Corrected total energy
-69.6842
eV
Raw total energy
-69.6842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
8.5272
Total magnetisation
0.8914
μB

Additional Information

Prototype ID

A3B3C8_34_spg71

Decomposition

Co(NiSn3)2 Ni6Sn5 CoSn

Computed at

2024-05-28 18:19:55.690679

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: agm009160937).

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 agm009160937
data_agm009160937
_cell_length_a     9.20290
_cell_length_b     9.20290
_cell_length_c     9.20290
_cell_angle_alpha  160.21113
_cell_angle_beta   96.64630
_cell_angle_gamma  86.75037
_cell_volume       258.92532
_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
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.70868 0.20868 0.50000 1.00000
  Co3 Co 0.29132 0.79132 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.82052 0.50000 0.32052 1.00000
  Ni3 Ni 0.17948 0.50000 0.67948 1.00000
  Sn1 Sn 0.27810 0.15448 0.12362 1.00000
  Sn2 Sn 0.72190 0.84552 0.87638 1.00000
  Sn3 Sn 0.03086 0.15448 0.87638 1.00000
  Sn4 Sn 0.96914 0.84552 0.12362 1.00000
  Sn5 Sn 0.52535 0.38786 0.13748 1.00000
  Sn6 Sn 0.47465 0.61214 0.86252 1.00000
  Sn7 Sn 0.25038 0.38786 0.86252 1.00000
  Sn8 Sn 0.74962 0.61214 0.13748 1.00000
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