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Na2InF3

Alexandria ALEX

Alex-ID: agm003417543 · Space group: C2/c (#15)

Basic Information

Formula
Na2InF3
Alex-ID
agm003417543
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
192.46
ų
Cell a
5.1839
Å
Cell b
6.8443
Å
Cell c
6.2494
Å
α angle
105.84
°
β angle
114.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2InF3
Na
4.00 · 33.3%
In
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-2.5150
eV/atom
Corrected total energy
-49.5189
eV
Raw total energy
-49.5189
eV

Electronic Structure

Indirect band gap
1.6794
eV
Direct band gap
1.6804
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_853_spg15

Decomposition

Na3InF6 In NaF

Computed at

2022-02-13 02:39:44.897953

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: agm003417543).

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 agm003417543
data_agm003417543
_cell_length_a     5.18389
_cell_length_b     6.84428
_cell_length_c     6.24943
_cell_angle_alpha  105.84483
_cell_angle_beta   114.50352
_cell_angle_gamma  90.00000
_cell_volume       192.46310
_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 0.66638 0.58359 0.33394 1.00000
  Na2 Na 0.66756 0.08359 0.33394 1.00000
  Na3 Na 0.33244 0.91641 0.66606 1.00000
  Na4 Na 0.33362 0.41641 0.66606 1.00000
  In1 In 0.98529 0.75000 1.00000 1.00000
  In2 In 0.01471 0.25000 0.00000 1.00000
  F1 F 0.56360 0.25000 1.00000 1.00000
  F2 F 0.43640 0.75000 0.00000 1.00000
  F3 F 0.19199 0.09739 0.38929 1.00000
  F4 F 0.80269 0.40261 0.61071 1.00000
  F5 F 0.19731 0.59739 0.38929 1.00000
  F6 F 0.80801 0.90261 0.61071 1.00000
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