Navigation

HEAS Data Platform · Materials Science Database

CrSi2F

Alexandria ALEX

Alex-ID: agm002826331 · Space group: I-42d (#122)

Basic Information

Formula
CrSi2F
Alex-ID
agm002826331
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
148.94
ų
Cell a
8.7210
Å
Cell b
8.7210
Å
Cell c
6.4701
Å
α angle
47.63
°
β angle
47.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSi2F
Cr
2.00 · 25.0%
Si
4.00 · 50.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9190
eV/atom
Formation energy
-0.4333
eV/atom
Corrected total energy
-47.2462
eV
Raw total energy
-43.2202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
3.6949
Total magnetisation
-7.6359
μB

Additional Information

Prototype ID

ABC2_1070_spg122

Decomposition

Cr3Si SiF4 CrSi2

Computed at

2016-03-19 11:39:34

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: agm002826331).

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 agm002826331
data_agm002826331
_cell_length_a     8.72099
_cell_length_b     8.72099
_cell_length_c     6.47014
_cell_angle_alpha  47.62798
_cell_angle_beta   47.62798
_cell_angle_gamma  90.00000
_cell_volume       148.93786
_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
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.69537 0.12500 0.25000 1.00000
  Si2 Si 0.05463 0.62500 0.25000 1.00000
  Si3 Si 0.37500 0.30463 0.75000 1.00000
  Si4 Si 0.87500 0.94537 0.75000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
Get direct link