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Cr2Si

Alexandria ALEX

Alex-ID: agm005504555 · Space group: P-62m (#189)

Basic Information

Formula
Cr2Si
Alex-ID
agm005504555
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
109.78
ų
Cell a
6.6275
Å
Cell b
6.6275
Å
Cell c
2.8861
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Si
Cr
6.00 · 66.7%
Si
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1899
eV/atom
Formation energy
-0.1753
eV/atom
Corrected total energy
-75.5873
eV
Raw total energy
-75.5873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0155
Total magnetisation
2.1127
μB

Additional Information

Prototype ID

AB2_46_spg189

Decomposition

Cr3Si CrSi2

Computed at

2023-03-19 15:29:00.386697

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: agm005504555).

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 agm005504555
data_agm005504555
_cell_length_a     6.62748
_cell_length_b     6.62748
_cell_length_c     2.88607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       109.78291
_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 0.27374 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.27374 0.00000 1.00000
  Cr3 Cr 0.72626 0.72626 0.00000 1.00000
  Cr4 Cr 0.60906 0.00000 0.50000 1.00000
  Cr5 Cr 0.00000 0.60906 0.50000 1.00000
  Cr6 Cr 0.39094 0.39094 0.50000 1.00000
  Si1 Si 0.33333 0.66667 0.00000 1.00000
  Si2 Si 0.66667 0.33333 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
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