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Ca3SnF6

Alexandria ALEX

Alex-ID: agm005258259 · Space group: R-3 (#148)

Basic Information

Formula
Ca3SnF6
Alex-ID
agm005258259
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
170.71
ų
Cell a
3.3456
Å
Cell b
7.7118
Å
Cell c
8.0320
Å
α angle
120.85
°
β angle
73.66
°
γ angle
97.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3SnF6
Ca
3.00 · 30.0%
Sn
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3443
eV/atom
Formation energy
-3.4756
eV/atom
Corrected total energy
-53.2886
eV
Raw total energy
-53.2886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
2.9002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_834_spg148

Decomposition

Sn CaF2

Computed at

2023-04-21 07:56:25.542280

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: agm005258259).

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 agm005258259
data_agm005258259
_cell_length_a     3.34556
_cell_length_b     7.71178
_cell_length_c     8.03195
_cell_angle_alpha  120.84841
_cell_angle_beta   73.66177
_cell_angle_gamma  97.68950
_cell_volume       170.71131
_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
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  F1 F 0.35422 0.54832 0.72047 1.00000
  F2 F 0.64578 0.45168 0.27953 1.00000
  F3 F 0.92243 0.82864 0.55119 1.00000
  F4 F 0.07757 0.17136 0.44881 1.00000
  F5 F 0.46186 0.72133 0.17398 1.00000
  F6 F 0.53814 0.27867 0.82602 1.00000
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