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CrFe11Si4

Alexandria ALEX

Alex-ID: agm005291279 · Space group: R-3m (#166)

Basic Information

Formula
CrFe11Si4
Alex-ID
agm005291279
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.53
ų
Cell a
13.1079
Å
Cell b
13.1079
Å
Cell c
13.1079
Å
α angle
17.34
°
β angle
17.34
°
γ angle
17.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFe11Si4
Cr
1.00 · 6.3%
Fe
11.00 · 68.8%
Si
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.3021
eV/atom
Corrected total energy
-129.2385
eV
Raw total energy
-129.2384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4331
Total magnetisation
12.7773
μB

Additional Information

Prototype ID

AB4C11_20_spg166

Decomposition

Fe3Si Cr3Si

Computed at

2023-05-07 11:58:20.834292

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: agm005291279).

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 agm005291279
data_agm005291279
_cell_length_a     13.10786
_cell_length_b     13.10786
_cell_length_c     13.10786
_cell_angle_alpha  17.33793
_cell_angle_beta   17.33793
_cell_angle_gamma  17.33793
_cell_volume       174.53388
_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
  Fe1 Fe 0.56300 0.56300 0.56300 1.00000
  Fe2 Fe 0.81232 0.81232 0.81232 1.00000
  Fe3 Fe 0.06137 0.06137 0.06137 1.00000
  Fe4 Fe 0.31314 0.31314 0.31314 1.00000
  Fe5 Fe 0.18768 0.18768 0.18768 1.00000
  Fe6 Fe 0.43700 0.43700 0.43700 1.00000
  Fe7 Fe 0.68686 0.68686 0.68686 1.00000
  Fe8 Fe 0.93863 0.93863 0.93863 1.00000
  Fe9 Fe 0.24973 0.24973 0.24973 1.00000
  Fe10 Fe 0.50000 0.50000 0.50000 1.00000
  Fe11 Fe 0.75027 0.75027 0.75027 1.00000
  Si1 Si 0.87500 0.87500 0.87500 1.00000
  Si2 Si 0.12500 0.12500 0.12500 1.00000
  Si3 Si 0.37514 0.37514 0.37514 1.00000
  Si4 Si 0.62486 0.62486 0.62486 1.00000
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