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Na2CoSnF6

Alexandria ALEX

Alex-ID: agm004956677 · Space group: R3 (#146)

Basic Information

Formula
Na2CoSnF6
Alex-ID
agm004956677
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
147.85
ų
Cell a
5.7851
Å
Cell b
5.8010
Å
Cell c
6.0865
Å
α angle
61.45
°
β angle
61.66
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CoSnF6
Na
2.00 · 20.0%
Co
1.00 · 10.0%
Sn
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-2.6532
eV/atom
Corrected total energy
-48.8205
eV
Raw total energy
-46.9465
eV

Electronic Structure

Indirect band gap
2.7753
eV
Direct band gap
2.8093
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9789
μB

Additional Information

Prototype ID

ABC2D6_596_spg1

Decomposition

Na2SnF6 Co

Computed at

2022-07-23 03:32:28.191245

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: agm004956677).

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 agm004956677
data_agm004956677
_cell_length_a     5.78506
_cell_length_b     5.80104
_cell_length_c     6.08649
_cell_angle_alpha  61.45456
_cell_angle_beta   61.65755
_cell_angle_gamma  60.09863
_cell_volume       147.85078
_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
  Na1 Na 0.53010 0.53072 0.40901 1.00000
  Na2 Na 0.02410 0.02220 0.93069 1.00000
  Co1 Co 0.31867 0.32011 0.04006 1.00000
  Sn1 Sn 0.81035 0.81182 0.56684 1.00000
  F1 F 0.57971 0.21525 0.24413 1.00000
  F2 F 0.21137 0.96316 0.24835 1.00000
  F3 F 0.96417 0.57669 0.24812 1.00000
  F4 F 0.41001 0.68466 0.77560 1.00000
  F5 F 0.68282 0.12481 0.77856 1.00000
  F6 F 0.13030 0.41219 0.77385 1.00000
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