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NaIn2F5

Alexandria ALEX

Alex-ID: agm012263459 · Space group: C2/c (#15)

Basic Information

Formula
NaIn2F5
Alex-ID
agm012263459
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
243.46
ų
Cell a
5.3204
Å
Cell b
7.2164
Å
Cell c
7.8401
Å
α angle
62.77
°
β angle
70.17
°
γ angle
68.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIn2F5
Na
2.00 · 12.5%
In
4.00 · 25.0%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-2.6762
eV/atom
Corrected total energy
-70.7419
eV
Raw total energy
-70.7419
eV

Electronic Structure

Indirect band gap
2.6350
eV
Direct band gap
2.9725
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_5_spg15

Decomposition

InF2 Na3InF6 In

Computed at

2024-12-21 11:10:30

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: agm012263459).

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 agm012263459
data_agm012263459
_cell_length_a     5.32041
_cell_length_b     7.21644
_cell_length_c     7.84015
_cell_angle_alpha  62.77367
_cell_angle_beta   70.17434
_cell_angle_gamma  68.36292
_cell_volume       243.45764
_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 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  In1 In 0.27423 0.41859 0.42976 1.00000
  In2 In 0.72577 0.58141 0.57024 1.00000
  In3 In 0.37741 0.91856 0.92982 1.00000
  In4 In 0.62259 0.08144 0.07018 1.00000
  F1 F 0.52512 0.57459 0.15425 1.00000
  F2 F 0.65510 0.29341 0.51943 1.00000
  F3 F 0.47488 0.42541 0.84575 1.00000
  F4 F 0.24587 0.07479 0.65425 1.00000
  F5 F 0.03209 0.79344 0.01935 1.00000
  F6 F 0.75413 0.92521 0.34575 1.00000
  F7 F 0.96791 0.20656 0.98065 1.00000
  F8 F 0.34490 0.70659 0.48057 1.00000
  F9 F 0.73177 0.74998 0.75004 1.00000
  F10 F 0.26823 0.25002 0.24996 1.00000
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