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Cr2Si

Alexandria ALEX

Alex-ID: agm005460135 · Space group: I4/mcm (#140)

Basic Information

Formula
Cr2Si
Alex-ID
agm005460135
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
72.06
ų
Cell a
4.5671
Å
Cell b
4.5671
Å
Cell c
4.5671
Å
α angle
105.33
°
β angle
105.33
°
γ angle
118.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Si
Cr
4.00 · 66.7%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2014
eV/atom
Formation energy
-0.1638
eV/atom
Corrected total energy
-50.3225
eV
Raw total energy
-50.3225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.4836
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Cr3Si CrSi2

Computed at

2023-03-21 22:57:26.533611

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: agm005460135).

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 agm005460135
data_agm005460135
_cell_length_a     4.56707
_cell_length_b     4.56707
_cell_length_c     4.56707
_cell_angle_alpha  105.33190
_cell_angle_beta   105.33190
_cell_angle_gamma  118.11091
_cell_volume       72.06401
_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 0.14667 0.35333 0.50000 1.00000
  Cr2 Cr 0.85333 0.64667 0.50000 1.00000
  Cr3 Cr 0.64667 0.14667 0.79334 1.00000
  Cr4 Cr 0.35333 0.85333 0.20666 1.00000
  Si1 Si 0.75000 0.75000 0.00000 1.00000
  Si2 Si 0.25000 0.25000 0.00000 1.00000
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