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CoSi2Ni3

Alexandria ALEX

Alex-ID: agm017160272 · Space group: Pmc2_1 (#26)

Basic Information

Formula
CoSi2Ni3
Alex-ID
agm017160272
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
131.31
ų
Cell a
3.6808
Å
Cell b
5.0478
Å
Cell c
7.0674
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSi2Ni3
Co
2.00 · 16.7%
Si
4.00 · 33.3%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.5286
eV/atom
Corrected total energy
-76.9860
eV
Raw total energy
-76.9860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.0305
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C3_127_spg51

Decomposition

CoSi2Ni3

Computed at

2024-12-30 00:21:40

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: agm017160272).

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 agm017160272
data_agm017160272
_cell_length_a     3.68077
_cell_length_b     5.04777
_cell_length_c     7.06737
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.30937
_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 0.54384 0.45295 1.00000
  Co2 Co 0.50000 0.04384 0.54705 1.00000
  Si1 Si 0.50000 0.71168 0.13803 1.00000
  Si2 Si 0.50000 0.21168 0.86197 1.00000
  Si3 Si 0.00000 0.28687 0.36945 1.00000
  Si4 Si 0.00000 0.78687 0.63055 1.00000
  Ni1 Ni 0.00000 0.45425 0.04737 1.00000
  Ni2 Ni 0.00000 0.95425 0.95263 1.00000
  Ni3 Ni 0.50000 0.66612 0.81168 1.00000
  Ni4 Ni 0.50000 0.16612 0.18832 1.00000
  Ni5 Ni 0.00000 0.33755 0.68990 1.00000
  Ni6 Ni 0.00000 0.83755 0.31010 1.00000
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