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CrSiF6

Alexandria ALEX

Alex-ID: agm071429902 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
CrSiF6
Alex-ID
agm071429902
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
639.90
ų
Cell a
8.6173
Å
Cell b
8.6173
Å
Cell c
8.6173
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSiF6
Cr
4.00 · 12.5%
Si
4.00 · 12.5%
F
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1523
eV/atom
Formation energy
-3.1014
eV/atom
Corrected total energy
-193.5233
eV
Raw total energy
-185.4713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.8847
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

CrSiF6

Computed at

2024-09-10 00:23:16.181890

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: agm071429902).

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 agm071429902
data_agm071429902
_cell_length_a     8.61731
_cell_length_b     8.61731
_cell_length_c     8.61731
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       639.90368
_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 0.62500 0.62500 0.62500 1.00000
  Cr2 Cr 0.87500 0.37500 0.12500 1.00000
  Cr3 Cr 0.37500 0.12500 0.87500 1.00000
  Cr4 Cr 0.12500 0.87500 0.37500 1.00000
  Si1 Si 0.12500 0.12500 0.12500 1.00000
  Si2 Si 0.37500 0.87500 0.62500 1.00000
  Si3 Si 0.87500 0.62500 0.37500 1.00000
  Si4 Si 0.62500 0.37500 0.87500 1.00000
  F1 F 0.62733 0.38066 0.67528 1.00000
  F2 F 0.87267 0.61934 0.17528 1.00000
  F3 F 0.37267 0.88066 0.82472 1.00000
  F4 F 0.12733 0.11934 0.32472 1.00000
  F5 F 0.67528 0.62733 0.38066 1.00000
  F6 F 0.17528 0.87267 0.61934 1.00000
  F7 F 0.82472 0.37267 0.88066 1.00000
  F8 F 0.32472 0.12733 0.11934 1.00000
  F9 F 0.38066 0.67528 0.62733 1.00000
  F10 F 0.61934 0.17528 0.87267 1.00000
  F11 F 0.88066 0.82472 0.37267 1.00000
  F12 F 0.11934 0.32472 0.12733 1.00000
  F13 F 0.63066 0.37733 0.07472 1.00000
  F14 F 0.86934 0.62267 0.57472 1.00000
  F15 F 0.13066 0.12267 0.92528 1.00000
  F16 F 0.36934 0.87733 0.42528 1.00000
  F17 F 0.87733 0.42528 0.36934 1.00000
  F18 F 0.12267 0.92528 0.13066 1.00000
  F19 F 0.62267 0.57472 0.86934 1.00000
  F20 F 0.37733 0.07472 0.63066 1.00000
  F21 F 0.92528 0.13066 0.12267 1.00000
  F22 F 0.42528 0.36934 0.87733 1.00000
  F23 F 0.07472 0.63066 0.37733 1.00000
  F24 F 0.57472 0.86934 0.62267 1.00000
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