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CoSnF4

Alexandria ALEX

Alex-ID: agm002148014 · Space group: C2 (#5)

Basic Information

Formula
CoSnF4
Alex-ID
agm002148014
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
179.30
ų
Cell a
4.9308
Å
Cell b
5.6987
Å
Cell c
7.3025
Å
α angle
112.64
°
β angle
107.27
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSnF4
Co
2.00 · 16.7%
Sn
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-2.4446
eV/atom
Corrected total energy
-62.9529
eV
Raw total energy
-59.2049
eV

Electronic Structure

Indirect band gap
2.7150
eV
Direct band gap
2.7337
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC4_189_spg5

Decomposition

SnF2 CoF2

Computed at

2018-07-10 14:25:35

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: agm002148014).

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 agm002148014
data_agm002148014
_cell_length_a     4.93084
_cell_length_b     5.69872
_cell_length_c     7.30251
_cell_angle_alpha  112.64092
_cell_angle_beta   107.27408
_cell_angle_gamma  90.02646
_cell_volume       179.30134
_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
  Co1 Co 0.75198 0.83283 0.50194 1.00000
  Co2 Co 0.25136 0.36065 0.50168 1.00000
  Sn1 Sn 0.98335 0.40534 0.94136 1.00000
  Sn2 Sn 0.52018 0.96603 0.06124 1.00000
  F1 F 0.58382 0.51395 0.79308 1.00000
  F2 F 0.79379 0.73858 0.20045 1.00000
  F3 F 0.44480 0.53415 0.37187 1.00000
  F4 F 0.46040 0.04742 0.38123 1.00000
  F5 F 0.04540 0.16473 0.62262 1.00000
  F6 F 0.05527 0.65976 0.63248 1.00000
  F7 F 0.71229 0.03738 0.80379 1.00000
  F8 F 0.91705 0.22628 0.21059 1.00000
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