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Cs2Cr3SiF12

Alexandria ALEX

Alex-ID: agm032178352 · Space group: P-1 (#2)

Basic Information

Formula
Cs2Cr3SiF12
Alex-ID
agm032178352
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
301.38
ų
Cell a
7.1152
Å
Cell b
7.3896
Å
Cell c
7.7293
Å
α angle
91.45
°
β angle
117.15
°
γ angle
118.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cr3SiF12
Cs
2.00 · 11.1%
Cr
3.00 · 16.7%
Si
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-3.1451
eV/atom
Corrected total energy
-109.6647
eV
Raw total energy
-103.6257
eV

Electronic Structure

Indirect band gap
3.1121
eV
Direct band gap
3.1133
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C3D12_104_spg166

Decomposition

Cs2SiF6 CrF2

Computed at

2024-12-26 15:15:25

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: agm032178352).

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 agm032178352
data_agm032178352
_cell_length_a     7.11517
_cell_length_b     7.38957
_cell_length_c     7.72934
_cell_angle_alpha  91.45377
_cell_angle_beta   117.14592
_cell_angle_gamma  118.66694
_cell_volume       301.37585
_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
  Cs1 Cs 0.76282 0.38005 0.63606 1.00000
  Cs2 Cs 0.23718 0.61995 0.36394 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  F1 F 0.34402 0.67663 0.92308 1.00000
  F2 F 0.91652 0.06021 0.27189 1.00000
  F3 F 0.80631 0.72497 0.36778 1.00000
  F4 F 0.70262 0.03458 0.86957 1.00000
  F5 F 0.75473 0.99040 0.49559 1.00000
  F6 F 0.75575 0.67584 0.92225 1.00000
  F7 F 0.65598 0.32337 0.07692 1.00000
  F8 F 0.08348 0.93979 0.72811 1.00000
  F9 F 0.19369 0.27503 0.63222 1.00000
  F10 F 0.29738 0.96542 0.13043 1.00000
  F11 F 0.24527 0.00960 0.50441 1.00000
  F12 F 0.24425 0.32416 0.07775 1.00000
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