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Na2MnSnF6

Alexandria ALEX

Alex-ID: agm004956676 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Na2MnSnF6
Alex-ID
agm004956676
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
152.36
ų
Cell a
5.8688
Å
Cell b
5.8687
Å
Cell c
6.1307
Å
α angle
61.39
°
β angle
61.39
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MnSnF6
Na
2.00 · 20.0%
Mn
1.00 · 10.0%
Sn
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-2.8398
eV/atom
Corrected total energy
-52.7320
eV
Raw total energy
-51.0512
eV

Electronic Structure

Indirect band gap
3.1277
eV
Direct band gap
3.6921
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D6_596_spg1

Decomposition

NaSn2F5 NaMnF3 Na4Sn3F10

Computed at

2022-07-23 03:49:16.739521

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: agm004956676).

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 agm004956676
data_agm004956676
_cell_length_a     5.86884
_cell_length_b     5.86866
_cell_length_c     6.13071
_cell_angle_alpha  61.38844
_cell_angle_beta   61.38650
_cell_angle_gamma  59.99448
_cell_volume       152.35779
_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 0.52798 0.52794 0.41609 1.00000
  Na2 Na 0.02368 0.02371 0.92891 1.00000
  Mn1 Mn 0.31703 0.31699 0.04911 1.00000
  Sn1 Sn 0.80989 0.80983 0.57042 1.00000
  F1 F 0.59139 0.20862 0.24958 1.00000
  F2 F 0.20860 0.95030 0.24958 1.00000
  F3 F 0.95041 0.59137 0.24973 1.00000
  F4 F 0.40574 0.69317 0.76715 1.00000
  F5 F 0.69310 0.13382 0.76726 1.00000
  F6 F 0.13378 0.40585 0.76738 1.00000
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