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CrSi8

Alexandria ALEX

Alex-ID: agm005505013 · Space group: I4/mmm (#139)

Basic Information

Formula
CrSi8
Alex-ID
agm005505013
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
121.90
ų
Cell a
5.9249
Å
Cell b
5.9249
Å
Cell c
5.9249
Å
α angle
96.19
°
β angle
96.19
°
γ angle
141.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSi8
Cr
1.00 · 11.1%
Si
8.00 · 88.9%

Energy & Stability

Energy above hull
0.4696
eV/atom
Formation energy
0.3426
eV/atom
Corrected total energy
-49.9245
eV
Raw total energy
-49.9245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.9340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

CrSi2 Si

Computed at

2023-03-19 15:27:15.495434

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: agm005505013).

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 agm005505013
data_agm005505013
_cell_length_a     5.92489
_cell_length_b     5.92489
_cell_length_c     5.92489
_cell_angle_alpha  96.19407
_cell_angle_beta   96.19407
_cell_angle_gamma  141.64739
_cell_volume       121.89585
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.34168 0.65832 0.00000 1.00000
  Si2 Si 0.65832 0.34168 0.00000 1.00000
  Si3 Si 0.00000 0.32428 0.32428 1.00000
  Si4 Si 0.65832 0.65832 0.31665 1.00000
  Si5 Si 0.32428 0.00000 0.32428 1.00000
  Si6 Si 0.34168 0.34168 0.68335 1.00000
  Si7 Si 0.00000 0.67572 0.67572 1.00000
  Si8 Si 0.67572 0.00000 0.67572 1.00000
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