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Cr3SiNi2

Alexandria ALEX

Alex-ID: agm005260486 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Cr3SiNi2
Alex-ID
agm005260486
Elements
3
Sites
24
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
279.08
ų
Cell a
7.3353
Å
Cell b
7.3353
Å
Cell c
7.3353
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3SiNi2
Cr
12.00 · 50.0%
Si
4.00 · 16.7%
Ni
8.00 · 33.3%

Energy & Stability

Energy above hull
0.2164
eV/atom
Formation energy
-0.0661
eV/atom
Corrected total energy
-185.0305
eV
Raw total energy
-185.0305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.8055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_62_spg141

Decomposition

Cr3Si SiNi3 Cr

Computed at

2023-05-10 04:43:13.422037

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: agm005260486).

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 agm005260486
data_agm005260486
_cell_length_a     7.33526
_cell_length_b     7.33526
_cell_length_c     7.33526
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       279.08209
_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 0.07768 0.42232 0.42232 1.00000
  Cr2 Cr 0.82768 0.17232 0.82768 1.00000
  Cr3 Cr 0.17232 0.82768 0.17232 1.00000
  Cr4 Cr 0.82768 0.17232 0.17232 1.00000
  Cr5 Cr 0.17232 0.17232 0.82768 1.00000
  Cr6 Cr 0.82768 0.82768 0.17232 1.00000
  Cr7 Cr 0.07768 0.07768 0.42232 1.00000
  Cr8 Cr 0.42232 0.07768 0.42232 1.00000
  Cr9 Cr 0.07768 0.42232 0.07768 1.00000
  Cr10 Cr 0.42232 0.42232 0.07768 1.00000
  Cr11 Cr 0.17232 0.82768 0.82768 1.00000
  Cr12 Cr 0.42232 0.07768 0.07768 1.00000
  Si1 Si 0.62500 0.62500 0.12500 1.00000
  Si2 Si 0.12500 0.62500 0.62500 1.00000
  Si3 Si 0.62500 0.12500 0.62500 1.00000
  Si4 Si 0.62500 0.62500 0.62500 1.00000
  Ni1 Ni 0.41517 0.41517 0.75448 1.00000
  Ni2 Ni 0.49552 0.83483 0.83483 1.00000
  Ni3 Ni 0.83483 0.49552 0.83483 1.00000
  Ni4 Ni 0.83483 0.83483 0.83483 1.00000
  Ni5 Ni 0.41517 0.75448 0.41517 1.00000
  Ni6 Ni 0.41517 0.41517 0.41517 1.00000
  Ni7 Ni 0.75448 0.41517 0.41517 1.00000
  Ni8 Ni 0.83483 0.83483 0.49552 1.00000
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