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NaInSn2F6

Alexandria ALEX

Alex-ID: agm004972016 · Space group: P1 (#1)

Basic Information

Formula
NaInSn2F6
Alex-ID
agm004972016
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
193.49
ų
Cell a
6.8065
Å
Cell b
7.1080
Å
Cell c
6.3259
Å
α angle
88.86
°
β angle
117.96
°
γ angle
128.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaInSn2F6
Na
1.00 · 10.0%
In
1.00 · 10.0%
Sn
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-2.5119
eV/atom
Corrected total energy
-45.7371
eV
Raw total energy
-45.7370
eV

Electronic Structure

Indirect band gap
2.8477
eV
Direct band gap
3.1728
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_759_spg155

Decomposition

InF2 NaSn2F5 In

Computed at

2022-07-23 05:25:47.953871

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: agm004972016).

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 agm004972016
data_agm004972016
_cell_length_a     6.80653
_cell_length_b     7.10803
_cell_length_c     6.32587
_cell_angle_alpha  88.85849
_cell_angle_beta   117.95993
_cell_angle_gamma  128.74881
_cell_volume       193.49452
_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 0.99960 0.01056 0.00741 1.00000
  In1 In 0.02461 0.50574 0.59812 1.00000
  Sn1 Sn 0.54159 0.74801 0.33990 1.00000
  Sn2 Sn 0.55790 0.29090 0.86782 1.00000
  F1 F 0.53255 0.87115 0.63258 1.00000
  F2 F 0.48924 0.16208 0.15782 1.00000
  F3 F 0.83377 0.66390 0.13945 1.00000
  F4 F 0.09926 0.36934 0.20786 1.00000
  F5 F 0.73790 0.64358 0.61923 1.00000
  F6 F 0.14916 0.21240 0.73232 1.00000
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