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CrSiNi

Alexandria ALEX

Alex-ID: agm005509215 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
CrSiNi
Alex-ID
agm005509215
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
136.12
ų
Cell a
2.9617
Å
Cell b
5.4323
Å
Cell c
8.4601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSiNi
Ni
4.00 · 33.3%
Si
4.00 · 33.3%
Cr
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1995
eV/atom
Formation energy
-0.2581
eV/atom
Corrected total energy
-86.4183
eV
Raw total energy
-86.4183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
9.0212
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_1313_spg62

Decomposition

Cr3Si CrSi2 SiNi2

Computed at

2023-05-02 02:08:29

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: agm005509215).

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 agm005509215
data_agm005509215
_cell_length_a     2.96175
_cell_length_b     5.43232
_cell_length_c     8.46009
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.11554
_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
  Ni1 Ni 0.25000 0.11203 0.60019 1.00000
  Ni2 Ni 0.75000 0.38797 0.10019 1.00000
  Ni3 Ni 0.75000 0.88797 0.39981 1.00000
  Ni4 Ni 0.25000 0.61203 0.89981 1.00000
  Si1 Si 0.25000 0.13605 0.24731 1.00000
  Si2 Si 0.75000 0.36395 0.74731 1.00000
  Si3 Si 0.75000 0.86395 0.75269 1.00000
  Si4 Si 0.25000 0.63605 0.25269 1.00000
  Cr1 Cr 0.25000 0.11643 0.92048 1.00000
  Cr2 Cr 0.75000 0.38357 0.42048 1.00000
  Cr3 Cr 0.75000 0.88357 0.07952 1.00000
  Cr4 Cr 0.25000 0.61643 0.57952 1.00000
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